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

• ChemBase编号: 703445
• 分子式: C12H16N6O3S
• 平均质量: 324.35884
• 单一同位素质量: 324.1004594
• SMILES: S(=O)(=O)(N(CCNC(=O)c1cnc(n2cnnc2)cc1)C)C
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H16N6O3S/c1-17(22(2,20)21)6-5-13-12(19)10-3-4-11(14-7-10)18-8-15-16-9-18/h3-4,7-9H,5-6H2,1-2H3,(H,13,19)
• InChIKey: RRMXEPJSPYYMSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.400714
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.03278
• LogD (pH = 7.4): -2.0323675
• Log P: -2.0323622
• 摩尔折射率: 92.2456 cm^3
• 极化性: 30.628717 Å^3
• 极化表面积: 110.08 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: 1
• Log P: -0.97
• LOG S: -2.05
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 5