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

• ChemBase编号: 699061
• 分子式: C12H15FN4O3S
• 平均质量: 314.3359032
• 单一同位素质量: 314.08488958
• SMILES: n1(c(n[nH]c1=O)CN(S(=O)(=O)C)C)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cn1c(n[nH]c1=O)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H15FN4O3S/c1-16(21(2,19)20)8-11-14-15-12(18)17(11)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3,(H,15,18)
• InChIKey: XJNAJNPDFAYKRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.406611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14437455
• LogD (pH = 7.4): 0.1404894
• Log P: 0.14442433
• 摩尔折射率: 74.1925 cm^3
• 极化性: 28.874714 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: 0.43
• LOG S: -1.86
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 4