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

• ChemBase编号: 337821
• 分子式: C15H21ClN4O2S
• 平均质量: 356.87084
• 单一同位素质量: 356.10737461
• SMILES: n1n(c(nc1C(C)C)CCN(S(=O)(=O)C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1CCN(S(=O)(=O)C)C)C(C)C
• InChI: InChI=1S/C15H21ClN4O2S/c1-11(2)15-17-14(9-10-19(3)23(4,21)22)20(18-15)13-7-5-12(16)6-8-13/h5-8,11H,9-10H2,1-4H3
• InChIKey: DMMPTHAALAZUCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(4-chlorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[2-(4-chlorophenyl)-5-isopropyl-1,2,4-triazol-3-yl]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[1-(4-chlorophenyl)-3-isopropyl-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): 2.8175075
• LogD (pH = 7.4): 2.8175306
• Log P: 2.8175309
• 摩尔折射率: 92.6657 cm^3
• 极化性: 36.527527 Å^3
• 极化表面积: 68.09 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: 2.73
• LOG S: -4.14
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5