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

• ChemBase编号: 784692
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: n1(nc(nc1CCN(S(=O)(=O)C)C)C(C)C)c1c(cncc1)C
• Canonical SMILES: CC(c1nn(c(n1)CCN(S(=O)(=O)C)C)c1ccncc1C)C
• InChI: InChI=1S/C15H23N5O2S/c1-11(2)15-17-14(7-9-19(4)23(5,21)22)20(18-15)13-6-8-16-10-12(13)3/h6,8,10-11H,7,9H2,1-5H3
• InChIKey: HGQXLFDDUVHTII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.61
• 极化表面积: 80.98 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5262222
• LogD (pH = 7.4): 1.0721285
• Log P: 1.5193825
• 摩尔折射率: 90.7452 cm^3
• 极化性: 35.523098 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5