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

• ChemBase编号: 475563
• 分子式: C28H29N5O3
• 平均质量: 483.56156
• 单一同位素质量: 483.22703981
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c1)cccc3)C2)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1cc2c([nH]1)cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C28H29N5O3/c1-36-21-10-6-18(7-11-21)12-15-33-25-13-14-32(17-22(25)26(31-33)27(34)29-20-8-9-20)28(35)24-16-19-4-2-3-5-23(19)30-24/h2-7,10-11,16,20,30H,8-9,12-15,17H2,1H3,(H,29,34)
• InChIKey: QIRKXNZWXRMVML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.314769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9547162
• LogD (pH = 7.4): 2.9547124
• Log P: 2.954717
• 摩尔折射率: 149.3524 cm^3
• 极化性: 52.835842 Å^3
• 极化表面积: 92.25 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: 3.02
• LOG S: -7.75
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 6