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

• ChemBase编号: 652926
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]c2c1cccc2)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1c[nH]c2c1cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C27H29N5O2/c1-34-21-6-4-5-18(13-21)15-32-25-11-12-31(16-19-14-28-24-8-3-2-7-22(19)24)17-23(25)26(30-32)27(33)29-20-9-10-20/h2-8,13-14,20,28H,9-12,15-17H2,1H3,(H,29,33)
• InChIKey: IEXGKGPQXBEURX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.20584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2958803
• LogD (pH = 7.4): 2.972694
• Log P: 3.389459
• 摩尔折射率: 144.3908 cm^3
• 极化性: 51.528763 Å^3
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.23
• LOG S: -5.97
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 6