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2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
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ChemBase ID:
321827
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Molecular Formular:
C21H32N6O
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Molecular Mass:
384.51838
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Monoisotopic Mass:
384.26375967
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SMILES and InChIs
SMILES:
n1(nc(c(c1C)CC)C)CC(=O)N1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
Canonical SMILES:
CCc1c(C)nn(c1C)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
InChI:
InChI=1S/C21H32N6O/c1-5-19-14(2)24-27(16(19)4)12-21(28)26-9-17-6-7-18(26)10-25(8-17)11-20-15(3)22-13-23-20/h13,17-18H,5-12H2,1-4H3,(H,22,23)/t17-,18+/m0/s1
InChIKey:
RVFAODQLIGPFCI-ZWKOTPCHSA-N
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Cite this record
CBID:321827 http://www.chembase.cn/molecule-321827.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
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IUPAC Traditional name
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2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
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Synonyms
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(1S*,5R*)-6-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.055654
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-1.485676
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LogD (pH = 7.4)
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0.3257591
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Log P
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0.8830004
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Molar Refractivity
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121.9529 cm3
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Polarizability
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42.133045 Å3
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Polar Surface Area
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70.05 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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1.99
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LOG S
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-3.7
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Polar Surface Area
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70.05 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent