2-[5-(4-fluoro-2-methylbenzenesulfonamidomethyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 516240
• 分子式: C14H18FN5O4S
• 平均质量: 371.3872232
• 单一同位素质量: 371.1063533
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)C)NCc1nc(nn1CCO)CC(=O)N
• Canonical SMILES: OCCn1nc(nc1CNS(=O)(=O)c1ccc(cc1C)F)CC(=O)N
• InChI: InChI=1S/C14H18FN5O4S/c1-9-6-10(15)2-3-11(9)25(23,24)17-8-14-18-13(7-12(16)22)19-20(14)4-5-21/h2-3,6,17,21H,4-5,7-8H2,1H3,(H2,16,22)
• InChIKey: MQPPITIROMWEJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-fluoro-2-methylbenzenesulfonamidomethyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(4-fluoro-2-methylbenzenesulfonamidomethyl)-1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-({[(4-fluoro-2-methylphenyl)sulfonyl]amino}methyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.326382
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.021344392
• LogD (pH = 7.4): -0.025946012
• Log P: -0.021273771
• 摩尔折射率: 99.4703 cm^3
• 极化性: 33.756706 Å^3
• 极化表面积: 140.2 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: 6
• 质子供体: 3
• Log P: -0.63
• LOG S: -2.68
• 极化表面积: 140.2 Å^2
• 可自由旋转的化学键: 7