4-(2-fluorophenyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}benzamide

• ChemBase编号: 455728
• 分子式: C18H17FN4OS
• 平均质量: 356.4171832
• 单一同位素质量: 356.1107104
• SMILES: n1(c(nnc1)SCCNC(=O)c1ccc(c2c(F)cccc2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1F)NCCSc1nncn1C
• InChI: InChI=1S/C18H17FN4OS/c1-23-12-21-22-18(23)25-11-10-20-17(24)14-8-6-13(7-9-14)15-4-2-3-5-16(15)19/h2-9,12H,10-11H2,1H3,(H,20,24)
• InChIKey: KVUBZDAFOFOOTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}benzamide
• IUPAC传统名: 4-(2-fluorophenyl)-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}benzamide
• 别名: 2'-fluoro-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}biphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.767281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8366113
• LogD (pH = 7.4): 2.8367448
• Log P: 2.8367465
• 摩尔折射率: 99.9778 cm^3
• 极化性: 37.8037 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.81
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6