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

• ChemBase编号: 333078
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: n1(c(nc(n1)COc1ccccc1)CNS(=O)(=O)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1nc(nc1CNS(=O)(=O)C)COc1ccccc1
• InChI: InChI=1S/C18H20N4O3S/c1-14-8-6-7-11-16(14)22-18(12-19-26(2,23)24)20-17(21-22)13-25-15-9-4-3-5-10-15/h3-11,19H,12-13H2,1-2H3
• InChIKey: AESSXPGUVUVMRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.031453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.629277
• LogD (pH = 7.4): 2.6283643
• Log P: 2.6292903
• 摩尔折射率: 100.0667 cm^3
• 极化性: 39.391506 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.38
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 6