3-cyclopropyl-1-(2,5-dichlorophenyl)-5-(2-methanesulfonylethyl)-1H-1,2,4-triazole

• ChemBase编号: 640060
• 分子式: C14H15Cl2N3O2S
• 平均质量: 360.2588
• 单一同位素质量: 359.0262031
• SMILES: n1(nc(nc1CCS(=O)(=O)C)C1CC1)c1cc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)n1nc(nc1CCS(=O)(=O)C)C1CC1)Cl
• InChI: InChI=1S/C14H15Cl2N3O2S/c1-22(20,21)7-6-13-17-14(9-2-3-9)18-19(13)12-8-10(15)4-5-11(12)16/h4-5,8-9H,2-3,6-7H2,1H3
• InChIKey: UKIHZTRHJAMMCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(2,5-dichlorophenyl)-5-(2-methanesulfonylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(2,5-dichlorophenyl)-5-(2-methanesulfonylethyl)-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(2,5-dichlorophenyl)-5-[2-(methylsulfonyl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7403414
• LogD (pH = 7.4): 2.740363
• Log P: 2.7403631
• 摩尔折射率: 88.258 cm^3
• 极化性: 34.767094 Å^3
• 极化表面积: 64.85 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.59
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 5