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

• ChemBase编号: 398217
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c12c(nn(c1CCN(C(=O)c1ncsc1)C2)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cscn1)C)NCc1ccccc1
• InChI: InChI=1S/C19H19N5O2S/c1-23-16-7-8-24(19(26)15-11-27-12-21-15)10-14(16)17(22-23)18(25)20-9-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,20,25)
• InChIKey: AASBYXGWLTURQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-methyl-5-(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-(1,3-thiazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-1-methyl-5-(1,3-thiazol-4-ylcarbonyl)-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): 1.3840413
• LogD (pH = 7.4): 1.3840424
• Log P: 1.3840425
• 摩尔折射率: 114.7954 cm^3
• 极化性: 38.236977 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: 1.18
• LOG S: -5.19
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4