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

• ChemBase编号: 725642
• 分子式: C27H27N5O3
• 平均质量: 469.53498
• 单一同位素质量: 469.21138975
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c1)cccc3)C2)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)c1cc2c([nH]1)cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C27H27N5O3/c1-35-20-7-4-5-17(13-20)15-32-24-11-12-31(16-21(24)25(30-32)26(33)28-19-9-10-19)27(34)23-14-18-6-2-3-8-22(18)29-23/h2-8,13-14,19,29H,9-12,15-16H2,1H3,(H,28,33)
• InChIKey: UJVDDBNIMWKMFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-(1H-indol-2-ylcarbonyl)-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: 12.314636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6660552
• LogD (pH = 7.4): 2.6660511
• Log P: 2.6660557
• 摩尔折射率: 144.5974 cm^3
• 极化性: 51.07091 Å^3
• 极化表面积: 92.25 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: 2.69
• LOG S: -7.24
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 5