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

• ChemBase编号: 682587
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(C)C)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)C(C)C)C(=O)NC1CC1
• InChI: InChI=1S/C23H30N4O3/c1-15(2)23(29)26-12-11-20-19(14-26)21(22(28)24-17-6-7-17)25-27(20)13-10-16-4-8-18(30-3)9-5-16/h4-5,8-9,15,17H,6-7,10-14H2,1-3H3,(H,24,28)
• InChIKey: MIXCZDYTYNCLIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(2-methylpropanoyl)-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-methylpropanoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-isobutyryl-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: 14.105515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3253007
• LogD (pH = 7.4): 2.3253014
• Log P: 2.3253016
• 摩尔折射率: 126.9193 cm^3
• 极化性: 43.79035 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 1.02
• LOG S: -5.56
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5