(2E)-3-(3-fluorophenyl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}prop-2-enamide

• ChemBase编号: 493978
• 分子式: C20H19FN4O2S
• 平均质量: 398.4538632
• 单一同位素质量: 398.12127509
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1cc(F)ccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C20H19FN4O2S/c1-27-17-9-7-16(8-10-17)25-18(23-24-20(25)28-2)13-22-19(26)11-6-14-4-3-5-15(21)12-14/h3-12H,13H2,1-2H3,(H,22,26)/b11-6+
• InChIKey: HMVHGMASQXUVEO-IZZDOVSWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-fluorophenyl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}prop-2-enamide
• IUPAC传统名: (2E)-3-(3-fluorophenyl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}prop-2-enamide
• 别名: (2E)-3-(3-fluorophenyl)-N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}acrylamide

理论计算性质

JChem

• Acid pKa: 14.432601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4506543
• LogD (pH = 7.4): 3.4506698
• Log P: 3.45067
• 摩尔折射率: 120.7948 cm^3
• 极化性: 41.618084 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -6.31
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5