N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-[(2-methyl-1H-indol-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 716727
• 分子式: C29H33N5O2
• 平均质量: 483.60462
• 单一同位素质量: 483.26342532
• SMILES: c12c(nn(c1CCN(C2)Cc1c([nH]c2c1cccc2)C)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1c(C)[nH]c2c1cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C29H33N5O2/c1-19-24(23-5-3-4-6-26(23)30-19)17-33-15-14-27-25(18-33)28(29(35)31-21-9-10-21)32-34(27)16-13-20-7-11-22(36-2)12-8-20/h3-8,11-12,21,30H,9-10,13-18H2,1-2H3,(H,31,35)
• InChIKey: ZXCMZPMMUBEVJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-[(2-methyl-1H-indol-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-[(2-methyl-1H-indol-3-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-[(2-methyl-1H-indol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.21643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5723327
• LogD (pH = 7.4): 3.3095562
• Log P: 3.8776815
• 摩尔折射率: 154.2955 cm^3
• 极化性: 55.05879 Å^3
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.01
• LOG S: -6.76
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 7