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

• ChemBase编号: 638613
• 分子式: C23H25N5O3S
• 平均质量: 451.5413
• 单一同位素质量: 451.16781069
• SMILES: c12c(nn(c1CCN(C(=O)c1scnc1)C2)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1cncs1)C(=O)NC1CC1
• InChI: InChI=1S/C23H25N5O3S/c1-31-17-6-2-15(3-7-17)8-11-28-19-9-10-27(23(30)20-12-24-14-32-20)13-18(19)21(26-28)22(29)25-16-4-5-16/h2-3,6-7,12,14,16H,4-5,8-11,13H2,1H3,(H,25,29)
• InChIKey: WZQOVVDWXBVCAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.727181
• LogD (pH = 7.4): 1.727186
• Log P: 1.7271861
• 摩尔折射率: 133.3809 cm^3
• 极化性: 45.49175 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -5.91
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6