4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperidine

• ChemBase编号: 513045
• 分子式: C30H36N6O
• 平均质量: 496.64644
• 单一同位素质量: 496.2950598
• SMILES: n1(c(nc2c1nccc2)CC1CCCC1)C1CCN(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCC(CC1)n1c(CC2CCCC2)nc2c1nccc2
• InChI: InChI=1S/C30H36N6O/c1-21-18-22(2)35(33-21)20-24-9-11-25(12-10-24)30(37)34-16-13-26(14-17-34)36-28(19-23-6-3-4-7-23)32-27-8-5-15-31-29(27)36/h5,8-12,15,18,23,26H,3-4,6-7,13-14,16-17,19-20H2,1-2H3
• InChIKey: RJCUMOWQUBAAAH-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-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperidine
• IUPAC传统名: 4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]-1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}piperidine
• 别名: 2-(cyclopentylmethyl)-3-(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-piperidinyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.201001
• LogD (pH = 7.4): 4.2046623
• Log P: 4.204709
• 摩尔折射率: 156.9279 cm^3
• 极化性: 55.92448 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -8.41
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6