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

• ChemBase编号: 378955
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(CC)C)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(nn2CCc1ccc(cc1)OC)C(=O)NC1CC1)C
• InChI: InChI=1S/C24H32N4O3/c1-4-16(2)24(30)27-13-12-21-20(15-27)22(23(29)25-18-7-8-18)26-28(21)14-11-17-5-9-19(31-3)10-6-17/h5-6,9-10,16,18H,4,7-8,11-15H2,1-3H3,(H,25,29)
• InChIKey: ANCDMVBIRNNNLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7698693
• LogD (pH = 7.4): 2.76987
• Log P: 2.7698703
• 摩尔折射率: 131.5203 cm^3
• 极化性: 45.628284 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 1.55
• LOG S: -5.86
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6