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

• ChemBase编号: 854488
• 分子式: C13H17FN4O3S
• 平均质量: 328.3624832
• 单一同位素质量: 328.10053964
• SMILES: n1(c(n[nH]c1=O)CN(S(=O)(=O)C)C)CCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CCn1c(n[nH]c1=O)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H17FN4O3S/c1-17(22(2,20)21)9-12-15-16-13(19)18(12)8-7-10-5-3-4-6-11(10)14/h3-6H,7-9H2,1-2H3,(H,16,19)
• InChIKey: AGCMMFHEQBZSRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.543745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43304923
• LogD (pH = 7.4): 0.43021196
• Log P: 0.43308553
• 摩尔折射率: 78.9475 cm^3
• 极化性: 30.695498 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 0.76
• LOG S: -2.24
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 5