N-{[3-(2-methoxyethyl)-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-N-(4-methylphenyl)methanesulfonamide

• ChemBase编号: 577683
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: c1(n(nc(n1)CCOC)C(C)C)CN(S(=O)(=O)C)c1ccc(cc1)C
• Canonical SMILES: COCCc1nn(c(n1)CN(S(=O)(=O)C)c1ccc(cc1)C)C(C)C
• InChI: InChI=1S/C17H26N4O3S/c1-13(2)21-17(18-16(19-21)10-11-24-4)12-20(25(5,22)23)15-8-6-14(3)7-9-15/h6-9,13H,10-12H2,1-5H3
• InChIKey: HKKRWAWZGMVMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyethyl)-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-N-(4-methylphenyl)methanesulfonamide
• IUPAC传统名: N-{[2-isopropyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N-(4-methylphenyl)methanesulfonamide
• 别名: N-{[1-isopropyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-N-(4-methylphenyl)methanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0982032
• LogD (pH = 7.4): 2.0982265
• Log P: 2.098227
• 摩尔折射率: 109.6408 cm^3
• 极化性: 38.208225 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.53
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7