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

• ChemBase编号: 664081
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(n2c(nc3c2nccc3)CC2CCCC2)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCC(CC1)n1c(CC2CCCC2)nc2c1nccc2)C
• InChI: InChI=1S/C23H30N6O/c1-16-14-20(27(2)26-16)23(30)28-12-9-18(10-13-28)29-21(15-17-6-3-4-7-17)25-19-8-5-11-24-22(19)29/h5,8,11,14,17-18H,3-4,6-7,9-10,12-13,15H2,1-2H3
• InChIKey: KRHHSLYYROMYGV-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-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine
• 别名: 2-(cyclopentylmethyl)-3-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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): 2.1996155
• LogD (pH = 7.4): 2.2006624
• Log P: 2.2006757
• 摩尔折射率: 127.0431 cm^3
• 极化性: 44.575397 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: -6.29
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4