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3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
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ChemBase ID:
340126
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Molecular Formular:
C18H22N6O
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Molecular Mass:
338.40688
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Monoisotopic Mass:
338.18550935
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SMILES and InChIs
SMILES:
n1(c(nc2c1nccc2)CCC(=O)N1CC(c2[nH]ncc2)CCC1)C
Canonical SMILES:
O=C(N1CCCC(C1)c1ccn[nH]1)CCc1nc2c(n1C)nccc2
InChI:
InChI=1S/C18H22N6O/c1-23-16(21-15-5-2-9-19-18(15)23)6-7-17(25)24-11-3-4-13(12-24)14-8-10-20-22-14/h2,5,8-10,13H,3-4,6-7,11-12H2,1H3,(H,20,22)
InChIKey:
UBZOHMXXOQDHGF-UHFFFAOYSA-N
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Cite this record
CBID:340126 http://www.chembase.cn/molecule-340126.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
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IUPAC Traditional name
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3-{3-methylimidazo[4,5-b]pyridin-2-yl}-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
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Synonyms
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3-methyl-2-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}-3H-imidazo[4,5-b]pyridine
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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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13.5488825
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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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0.6798715
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LogD (pH = 7.4)
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0.6802785
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Log P
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0.680284
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Molar Refractivity
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94.9392 cm3
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Polarizability
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36.4671 Å3
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Polar Surface Area
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79.7 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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4
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H Donor
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1
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Log P
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1.1
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LOG S
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-2.61
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Polar Surface Area
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79.7 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