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

• ChemBase编号: 561869
• 分子式: C23H22N6O2S2
• 平均质量: 478.58978
• 单一同位素质量: 478.12456597
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)C)C2)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1
• InChI: InChI=1S/C23H22N6O2S2/c1-15-26-18(14-33-15)23(31)28-9-7-19-17(13-28)21(22(30)25-11-20-24-8-10-32-20)27-29(19)12-16-5-3-2-4-6-16/h2-6,8,10,14H,7,9,11-13H2,1H3,(H,25,30)
• InChIKey: RVFUENZLCQNAFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(2-methyl-1,3-thiazole-4-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-methyl-1,3-thiazole-4-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-[(2-methyl-1,3-thiazol-4-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: 13.692021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.96334
• LogD (pH = 7.4): 1.9635369
• Log P: 1.9635396
• 摩尔折射率: 138.3841 cm^3
• 极化性: 47.398003 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -6.47
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6