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

• ChemBase编号: 641832
• 分子式: C21H23FN4O4S
• 平均质量: 446.4951232
• 单一同位素质量: 446.14240446
• SMILES: n1(c(nnc1CCNC(=O)c1c(c(c(cc1)OC)OC)OC)SC)c1ccc(cc1)F
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCCc1nnc(n1c1ccc(cc1)F)SC
• InChI: InChI=1S/C21H23FN4O4S/c1-28-16-10-9-15(18(29-2)19(16)30-3)20(27)23-12-11-17-24-25-21(31-4)26(17)14-7-5-13(22)6-8-14/h5-10H,11-12H2,1-4H3,(H,23,27)
• InChIKey: GWNNFRCRIIBWIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.946971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.867054
• LogD (pH = 7.4): 2.867082
• Log P: 2.8670826
• 摩尔折射率: 128.6749 cm^3
• 极化性: 44.82725 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.68
• LOG S: -6.04
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 5