1-{5-[(2-methyl-1H-indol-3-yl)methyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol

• ChemBase编号: 357950
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1c([nH]c2c1cccc2)C)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1c(C)[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C30H35N5O2/c1-21-25(24-9-5-6-10-27(24)31-21)19-33-15-14-28-26(20-33)29(30(37)34-16-12-23(36)13-17-34)32-35(28)18-11-22-7-3-2-4-8-22/h2-10,23,31,36H,11-20H2,1H3
• InChIKey: LAYHTYASCVRNIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2-methyl-1H-indol-3-yl)methyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol
• IUPAC传统名: 1-{5-[(2-methyl-1H-indol-3-yl)methyl]-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol
• 别名: 1-{[5-[(2-methyl-1H-indol-3-yl)methyl]-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.136695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8427775
• LogD (pH = 7.4): 2.5716066
• Log P: 3.1115239
• 摩尔折射率: 159.2421 cm^3
• 极化性: 56.84685 Å^3
• 极化表面积: 77.39 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: 2
• Log P: 2.54
• LOG S: -6.27
• 极化表面积: 77.39 Å^2
• 可自由旋转的化学键: 6