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

• ChemBase编号: 680905
• 分子式: C16H16FN5OS2
• 平均质量: 377.4595432
• 单一同位素质量: 377.07803038
• SMILES: n1(c(nnc1CCNC(=O)c1nc(sc1)C)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1csc(n1)C
• InChI: InChI=1S/C16H16FN5OS2/c1-10-19-13(9-25-10)15(23)18-8-7-14-20-21-16(24-2)22(14)12-5-3-11(17)4-6-12/h3-6,9H,7-8H2,1-2H3,(H,18,23)
• InChIKey: LBDKPNCVZWZBQD-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-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{2-[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{2-[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.642443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5077727
• LogD (pH = 7.4): 2.507804
• Log P: 2.5078042
• 摩尔折射率: 108.5624 cm^3
• 极化性: 36.83691 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.59
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5