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

• ChemBase编号: 773407
• 分子式: C17H17FN4OS2
• 平均质量: 376.4714832
• 单一同位素质量: 376.0827814
• SMILES: n1(c(nnc1CCNC(=O)c1c(ccs1)C)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1sccc1C
• InChI: InChI=1S/C17H17FN4OS2/c1-11-8-10-25-15(11)16(23)19-9-7-14-20-21-17(24-2)22(14)13-5-3-12(18)4-6-13/h3-6,8,10H,7,9H2,1-2H3,(H,19,23)
• InChIKey: FTIAXHLZJLOZFR-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}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{2-[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}-3-methylthiophene-2-carboxamide
• 别名: N-{2-[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.794028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7663705
• LogD (pH = 7.4): 3.7663987
• Log P: 3.7663991
• 摩尔折射率: 111.2164 cm^3
• 极化性: 37.677814 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -6.33
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5