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

• ChemBase编号: 373819
• 分子式: C22H26N6O2S
• 平均质量: 438.54584
• 单一同位素质量: 438.1837951
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)C)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1csc(n1)C)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C22H26N6O2S/c1-14(2)11-28-19-6-8-27(22(30)18-13-31-15(3)25-18)12-17(19)20(26-28)21(29)24-10-16-5-4-7-23-9-16/h4-5,7,9,13-14H,6,8,10-12H2,1-3H3,(H,24,29)
• InChIKey: WEUSTJUUCPUEIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-isobutyl-5-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.90311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4612069
• LogD (pH = 7.4): 1.5327243
• Log P: 1.533738
• 摩尔折射率: 130.8234 cm^3
• 极化性: 44.621685 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: 1.64
• LOG S: -5.5
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5