N-methyl-N-{4-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}methanesulfonamide

• ChemBase编号: 771264
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1(c(nc(n1)C)c1ccc(N(S(=O)(=O)C)C)cc1)c1cc(ncc1)C
• Canonical SMILES: Cc1nn(c(n1)c1ccc(cc1)N(S(=O)(=O)C)C)c1ccnc(c1)C
• InChI: InChI=1S/C17H19N5O2S/c1-12-11-16(9-10-18-12)22-17(19-13(2)20-22)14-5-7-15(8-6-14)21(3)25(4,23)24/h5-11H,1-4H3
• InChIKey: ZMCDNZCQEGMEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{4-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{4-[5-methyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]phenyl}methanesulfonamide
• 别名: N-methyl-N-{4-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}methanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16696316
• LogD (pH = 7.4): 0.9637724
• Log P: 1.6545836
• 摩尔折射率: 107.3343 cm^3
• 极化性: 38.397507 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.65
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 3