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

• ChemBase编号: 428758
• 分子式: C17H17FN4OS2
• 平均质量: 376.4714832
• 单一同位素质量: 376.0827814
• SMILES: n1(c(nnc1CCNC(=O)c1sc(cc1)C)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1ccc(s1)C
• InChI: InChI=1S/C17H17FN4OS2/c1-11-3-8-14(25-11)16(23)19-10-9-15-20-21-17(24-2)22(15)13-6-4-12(18)5-7-13/h3-8H,9-10H2,1-2H3,(H,19,23)
• InChIKey: VCIHBCRJIMQRPW-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}-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{2-[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}-5-methylthiophene-2-carboxamide
• 别名: N-{2-[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.570663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.89881
• LogD (pH = 7.4): 3.8988383
• Log P: 3.8988385
• 摩尔折射率: 111.2315 cm^3
• 极化性: 37.681427 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: 2.49
• LOG S: -6.54
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5