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

• ChemBase编号: 704676
• 分子式: C20H21FN4O4S
• 平均质量: 432.4685432
• 单一同位素质量: 432.12675439
• SMILES: n1(c(nnc1CNC(=O)c1c(c(c(cc1)OC)OC)OC)SC)c1ccc(cc1)F
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCc1nnc(n1c1ccc(cc1)F)SC
• InChI: InChI=1S/C20H21FN4O4S/c1-27-15-10-9-14(17(28-2)18(15)29-3)19(26)22-11-16-23-24-20(30-4)25(16)13-7-5-12(21)6-8-13/h5-10H,11H2,1-4H3,(H,22,26)
• InChIKey: GUSUVXSRBOFACV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.758552
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6300545
• LogD (pH = 7.4): 2.6300695
• Log P: 2.63007
• 摩尔折射率: 123.9755 cm^3
• 极化性: 42.994343 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.78
• LOG S: -5.79
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 4