1-benzyl-5-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 623363
• 分子式: C24H25N7O2S
• 平均质量: 475.566
• 单一同位素质量: 475.17904408
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)C)C)C2)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1)C
• InChI: InChI=1S/C24H25N7O2S/c1-16-12-20(29(2)27-16)24(33)30-10-8-19-18(15-30)22(23(32)26-13-21-25-9-11-34-21)28-31(19)14-17-6-4-3-5-7-17/h3-7,9,11-12H,8,10,13-15H2,1-2H3,(H,26,32)
• InChIKey: IQEKNVQPNGXDOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(2,5-dimethylpyrazole-3-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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: 13.692022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2747471
• LogD (pH = 7.4): 1.2750589
• Log P: 1.275063
• 摩尔折射率: 152.4794 cm^3
• 极化性: 48.158504 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.69
• LOG S: -6.99
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6