1-benzyl-5-(1-methyl-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: 475392
• 分子式: C23H23N7O2S
• 平均质量: 461.53942
• 单一同位素质量: 461.16339401
• SMILES: c12c(nn(c1CCN(C(=O)c1n(ncc1)C)C2)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccnn1C)Cc1ccccc1)NCc1nccs1
• InChI: InChI=1S/C23H23N7O2S/c1-28-19(7-9-26-28)23(32)29-11-8-18-17(15-29)21(22(31)25-13-20-24-10-12-33-20)27-30(18)14-16-5-3-2-4-6-16/h2-7,9-10,12H,8,11,13-15H2,1H3,(H,25,31)
• InChIKey: MZFVPTHLEQHVPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(1-methyl-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-methylpyrazole-3-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-[(1-methyl-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): 1.1434816
• LogD (pH = 7.4): 1.1436901
• Log P: 1.143693
• 摩尔折射率: 147.8879 cm^3
• 极化性: 46.403076 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: 1.19
• LOG S: -6.35
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6