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

• ChemBase编号: 561469
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)C)C2)C)C(=O)NCc1ccccc1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H21N5O2S/c1-13-22-16(12-28-13)20(27)25-9-8-17-15(11-25)18(23-24(17)2)19(26)21-10-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,21,26)
• InChIKey: LYMSXGKVKKRAMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.975308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5071036
• LogD (pH = 7.4): 1.507107
• Log P: 1.5071073
• 摩尔折射率: 119.2361 cm^3
• 极化性: 39.990685 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -5.57
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4