1-(cyclopropylmethyl)-5-[(4-acetamidophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 646944
• 分子式: C24H28N6O2S
• 平均质量: 464.58312
• 单一同位素质量: 464.19944517
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(NC(=O)C)cc1)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1
• InChI: InChI=1S/C24H28N6O2S/c1-16(31)27-19-6-4-17(5-7-19)13-29-10-8-21-20(15-29)23(28-30(21)14-18-2-3-18)24(32)26-12-22-25-9-11-33-22/h4-7,9,11,18H,2-3,8,10,12-15H2,1H3,(H,26,32)(H,27,31)
• InChIKey: ILHISVQLOWNCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[(4-acetamidophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[(4-acetamidophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[4-(acetylamino)benzyl]-1-(cyclopropylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.705225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2187868
• LogD (pH = 7.4): 1.5861161
• Log P: 1.7330506
• 摩尔折射率: 140.9703 cm^3
• 极化性: 48.327194 Å^3
• 极化表面积: 92.15 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: 1.73
• LOG S: -5.67
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8