N-{1-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

• ChemBase编号: 401053
• 分子式: C14H17ClN4O2S
• 平均质量: 340.82838
• 单一同位素质量: 340.07607448
• SMILES: c1(nc(nn1c1ccc(cc1)Cl)C1CC1)C(NS(=O)(=O)C)C
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1C(NS(=O)(=O)C)C)C1CC1
• InChI: InChI=1S/C14H17ClN4O2S/c1-9(18-22(2,20)21)14-16-13(10-3-4-10)17-19(14)12-7-5-11(15)6-8-12/h5-10,18H,3-4H2,1-2H3
• InChIKey: DTJUIDQEWWBNGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.29718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4452097
• LogD (pH = 7.4): 2.4447224
• Log P: 2.445225
• 摩尔折射率: 85.7613 cm^3
• 极化性: 33.97577 Å^3
• 极化表面积: 76.88 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: 1
• Log P: 2.12
• LOG S: -3.49
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4