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2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
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ChemBase ID:
370961
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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:
c1(c(n(nc1C)CC)C)NC(=O)CN1CC=C(c2cn(nc2)C(C)(C)C)CC1
Canonical SMILES:
CCn1nc(c(c1C)NC(=O)CN1CCC(=CC1)c1cnn(c1)C(C)(C)C)C
InChI:
InChI=1S/C21H32N6O/c1-7-26-16(3)20(15(2)24-26)23-19(28)14-25-10-8-17(9-11-25)18-12-22-27(13-18)21(4,5)6/h8,12-13H,7,9-11,14H2,1-6H3,(H,23,28)
InChIKey:
HDLSBAJUDKOBTG-UHFFFAOYSA-N
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Cite this record
CBID:370961 http://www.chembase.cn/molecule-370961.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
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IUPAC Traditional name
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2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
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Synonyms
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2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
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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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11.426209
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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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1.1159588
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LogD (pH = 7.4)
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1.835871
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Log P
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1.8601243
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Molar Refractivity
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137.9338 cm3
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Polarizability
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42.669434 Å3
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Polar Surface Area
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67.98 Å2
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Rotatable Bonds
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6
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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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1.45
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LOG S
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-3.24
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Polar Surface Area
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67.98 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent