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4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3,6-dimethyl-2-(1-propyl-1H-pyrazol-4-yl)quinoline
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ChemBase ID:
320712
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Molecular Formular:
C24H28N4O
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Molecular Mass:
388.50532
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Monoisotopic Mass:
388.22631154
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SMILES and InChIs
SMILES:
C(=O)(N1[C@@H]2C[C@@H](C1)CC2)c1c(c(c2cn(nc2)CCC)nc2c1cc(cc2)C)C
Canonical SMILES:
CCCn1ncc(c1)c1nc2ccc(cc2c(c1C)C(=O)N1C[C@@H]2C[C@@H]1CC2)C
InChI:
InChI=1S/C24H28N4O/c1-4-9-27-14-18(12-25-27)23-16(3)22(20-10-15(2)5-8-21(20)26-23)24(29)28-13-17-6-7-19(28)11-17/h5,8,10,12,14,17,19H,4,6-7,9,11,13H2,1-3H3/t17-,19-/m0/s1
InChIKey:
CVVVOMNSXWZMGM-HKUYNNGSSA-N
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Cite this record
CBID:320712 http://www.chembase.cn/molecule-320712.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3,6-dimethyl-2-(1-propyl-1H-pyrazol-4-yl)quinoline
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IUPAC Traditional name
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4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3,6-dimethyl-2-(1-propylpyrazol-4-yl)quinoline
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Synonyms
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4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-3,6-dimethyl-2-(1-propyl-1H-pyrazol-4-yl)quinoline
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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)
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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4.5974236
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LogD (pH = 7.4)
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4.597573
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Log P
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4.5975747
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Molar Refractivity
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126.4259 cm3
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Polarizability
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46.157936 Å3
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Polar Surface Area
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51.02 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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0
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Log P
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3.99
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LOG S
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-5.44
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Polar Surface Area
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51.02 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent