4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 699937
• 分子式: C27H30N6O
• 平均质量: 454.5667
• 单一同位素质量: 454.24810961
• SMILES: n1(c(nc2c1nccc2)CC1CCCC1)C1CCN(C(=O)c2cc(n[nH]2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N1CCC(CC1)n1c(CC2CCCC2)nc2c1nccc2
• InChI: InChI=1S/C27H30N6O/c34-27(24-18-23(30-31-24)20-9-2-1-3-10-20)32-15-12-21(13-16-32)33-25(17-19-7-4-5-8-19)29-22-11-6-14-28-26(22)33/h1-3,6,9-11,14,18-19,21H,4-5,7-8,12-13,15-17H2,(H,30,31)
• InChIKey: OAVBQGRYXDALNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]-1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidine
• 别名: 2-(cyclopentylmethyl)-3-{1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 9.376971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9776902
• LogD (pH = 7.4): 3.9742496
• Log P: 3.9787052
• 摩尔折射率: 131.9998 cm^3
• 极化性: 52.018997 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -7.71
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5