N-({4-[(2,4-dichlorophenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}methyl)-N-methylmethanesulfonamide

• ChemBase编号: 467536
• 分子式: C12H14Cl2N4O3S
• 平均质量: 365.23556
• 单一同位素质量: 364.01636669
• SMILES: n1(c(n[nH]c1=O)CN(S(=O)(=O)C)C)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1c(n[nH]c1=O)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H14Cl2N4O3S/c1-17(22(2,20)21)7-11-15-16-12(19)18(11)6-8-3-4-9(13)5-10(8)14/h3-5H,6-7H2,1-2H3,(H,16,19)
• InChIKey: SIRJTIKCIVSJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(2,4-dichlorophenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}methyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-({4-[(2,4-dichlorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl}methyl)-N-methylmethanesulfonamide
• 别名: N-{[4-(2,4-dichlorobenzyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.414254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2097628
• LogD (pH = 7.4): 1.2059451
• Log P: 1.2098118
• 摩尔折射率: 83.5857 cm^3
• 极化性: 32.995796 Å^3
• 极化表面积: 82.08 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: 1.71
• LOG S: -3.32
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 4