N-{1-[1-(3-chloro-2-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

• ChemBase编号: 489157
• 分子式: C15H20ClFN4O2S
• 平均质量: 374.8613032
• 单一同位素质量: 374.0979528
• SMILES: n1(c(nc(n1)CC(C)C)C(NS(=O)(=O)C)C)c1c(c(Cl)ccc1)F
• Canonical SMILES: CC(Cc1nn(c(n1)C(NS(=O)(=O)C)C)c1cccc(c1F)Cl)C
• InChI: InChI=1S/C15H20ClFN4O2S/c1-9(2)8-13-18-15(10(3)20-24(4,22)23)21(19-13)12-7-5-6-11(16)14(12)17/h5-7,9-10,20H,8H2,1-4H3
• InChIKey: VEMZPIMMEBFOMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.294556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.254122
• LogD (pH = 7.4): 3.2536328
• Log P: 3.2541385
• 摩尔折射率: 92.355 cm^3
• 极化性: 36.302235 Å^3
• 极化表面积: 76.88 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: 1
• Log P: 3.28
• LOG S: -4.73
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5