3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 340126
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-{3-methylimidazo[4,5-b]pyridin-2-yl}-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• Synonyms: 3-methyl-2-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5488825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6798715
• LogD (pH = 7.4): 0.6802785
• Log P: 0.680284
• Molar Refractivity: 94.9392 cm^3
• Polarizability: 36.4671 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -2.61
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4