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

• ChemBase编号: 534259
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c12c(nn(c1CCN(C2)CCO)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: OCCN1CCc2c(C1)c(nn2CCc1ccc(cc1)OC)C(=O)NC1CC1
• InChI: InChI=1S/C21H28N4O3/c1-28-17-6-2-15(3-7-17)8-11-25-19-9-10-24(12-13-26)14-18(19)20(23-25)21(27)22-16-4-5-16/h2-3,6-7,16,26H,4-5,8-14H2,1H3,(H,22,27)
• InChIKey: BQRZIHYIYHNBNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(2-hydroxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(2-hydroxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-(2-hydroxyethyl)-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: 14.203142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2920505
• LogD (pH = 7.4): 1.0341696
• Log P: 1.1647831
• 摩尔折射率: 119.739 cm^3
• 极化性: 40.96672 Å^3
• 极化表面积: 79.62 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: 6
• 质子供体: 2
• Log P: 1.01
• LOG S: -3.83
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7