N-[(4-sulfamoylphenyl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 524798
• 分子式: C15H14N6O3S
• 平均质量: 358.37506
• 单一同位素质量: 358.08480934
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2cnc(n3cnnc3)cc2)cc1)N
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H14N6O3S/c16-25(23,24)13-4-1-11(2-5-13)7-18-15(22)12-3-6-14(17-8-12)21-9-19-20-10-21/h1-6,8-10H,7H2,(H,18,22)(H2,16,23,24)
• InChIKey: OEFHNORRKSUEBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-sulfamoylphenyl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(4-sulfamoylphenyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 10.217224
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4428601
• LogD (pH = 7.4): -0.44302687
• Log P: -0.442436
• 摩尔折射率: 103.1248 cm^3
• 极化性: 34.602356 Å^3
• 极化表面积: 132.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.52
• 极化表面积: 132.86 Å^2
• 可自由旋转的化学键: 5