N-{[4-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide

• ChemBase编号: 865209
• 分子式: C11H13ClN4O2S
• 平均质量: 300.76452
• 单一同位素质量: 300.04477436
• SMILES: c1(n(c2cc(Cl)ccc2)cnn1)CN(S(=O)(=O)C)C
• Canonical SMILES: Clc1cccc(c1)n1cnnc1CN(S(=O)(=O)C)C
• InChI: InChI=1S/C11H13ClN4O2S/c1-15(19(2,17)18)7-11-14-13-8-16(11)10-5-3-4-9(12)6-10/h3-6,8H,7H2,1-2H3
• InChIKey: QNUGRXBLTCZKGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.116443194
• LogD (pH = 7.4): 0.11649898
• Log P: 0.11649969
• 摩尔折射率: 84.7693 cm^3
• 极化性: 29.296398 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.03
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3