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

• ChemBase编号: 544322
• 分子式: C16H16N6O3S
• 平均质量: 372.40164
• 单一同位素质量: 372.1004594
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)c1cnc(n2cnnc2)cc1)N
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H16N6O3S/c17-26(24,25)14-4-1-12(2-5-14)7-8-18-16(23)13-3-6-15(19-9-13)22-10-20-21-11-22/h1-6,9-11H,7-8H2,(H,18,23)(H2,17,24,25)
• InChIKey: YRISEEJTKZJIAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.223784
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.15420008
• LogD (pH = 7.4): -0.1543569
• Log P: -0.1537748
• 摩尔折射率: 107.8798 cm^3
• 极化性: 36.4328 Å^3
• 极化表面积: 132.86 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: 2
• Log P: -0.77
• LOG S: -2.57
• 极化表面积: 132.86 Å^2
• 可自由旋转的化学键: 6