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

• ChemBase编号: 700095
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n1n(c(nc1c1ccncc1)CCN(S(=O)(=O)C)C)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1CCN(S(=O)(=O)C)C)c1ccncc1
• InChI: InChI=1S/C17H20N6O2S/c1-13-12-15(6-10-19-13)23-16(7-11-22(2)26(3,24)25)20-17(21-23)14-4-8-18-9-5-14/h4-6,8-10,12H,7,11H2,1-3H3
• InChIKey: OMQNBEIKAZCPNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8435157
• LogD (pH = 7.4): -0.038818426
• Log P: 0.6442445
• 摩尔折射率: 109.7239 cm^3
• 极化性: 39.44613 Å^3
• 极化表面积: 93.87 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: 0
• Log P: 1.65
• LOG S: -3.33
• 极化表面积: 93.87 Å^2
• 可自由旋转的化学键: 5