N-{2-[1-(3-chloro-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 551350
• 分子式: C13H17ClN4O2S
• 平均质量: 328.81768
• 单一同位素质量: 328.07607448
• SMILES: n1(c(ncn1)CCN(S(=O)(=O)C)C)c1c(c(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1C)n1ncnc1CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H17ClN4O2S/c1-10-11(14)5-4-6-12(10)18-13(15-9-16-18)7-8-17(2)21(3,19)20/h4-6,9H,7-8H2,1-3H3
• InChIKey: ACTWWIPOFJWVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(3-chloro-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[1-(3-chloro-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4634817
• LogD (pH = 7.4): 1.4635193
• Log P: 1.4635198
• 摩尔折射率: 83.8811 cm^3
• 极化性: 32.87305 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.78
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4