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

• ChemBase编号: 434187
• 分子式: C29H28N6O
• 平均质量: 476.57222
• 单一同位素质量: 476.23245955
• SMILES: n1(c(nc2c1nccc2)CCc1ccccc1)C1CCN(C(=O)c2cc(n[nH]2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2
• InChI: InChI=1S/C29H28N6O/c36-29(26-20-25(32-33-26)22-10-5-2-6-11-22)34-18-15-23(16-19-34)35-27(14-13-21-8-3-1-4-9-21)31-24-12-7-17-30-28(24)35/h1-12,17,20,23H,13-16,18-19H2,(H,32,33)
• InChIKey: RIDQBQNQZDEOGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-(5-phenyl-2H-pyrazole-3-carbonyl)-4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 2-(2-phenylethyl)-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): 4.3989954
• LogD (pH = 7.4): 4.3956223
• Log P: 4.400079
• 摩尔折射率: 140.1464 cm^3
• 极化性: 54.9172 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -8.14
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6