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

• ChemBase编号: 343864
• 分子式: C26H30N6O2
• 平均质量: 458.5554
• 单一同位素质量: 458.24302423
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(n2c(nc3c2nccc3)CCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CCc1nc2c(n1C1CCN(CC1)C(=O)c1cc(nn1C)C)nccc2
• InChI: InChI=1S/C26H30N6O2/c1-18-17-23(30(2)29-18)26(33)31-15-12-20(13-16-31)32-24(28-22-5-4-14-27-25(22)32)11-8-19-6-9-21(34-3)10-7-19/h4-7,9-10,14,17,20H,8,11-13,15-16H2,1-3H3
• InChIKey: SBXXJVDLYJVLNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4632492
• LogD (pH = 7.4): 2.4643636
• Log P: 2.4643779
• 摩尔折射率: 141.6529 cm^3
• 极化性: 49.972115 Å^3
• 极化表面积: 78.07 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: 7
• 质子供体: 0
• Log P: 1.92
• LOG S: -6.43
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5