1-(4-fluorophenyl)-3-methyl-5-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}-1H-1,2,4-triazole

• ChemBase编号: 790217
• 分子式: C16H13FN6OS
• 平均质量: 356.3774232
• 单一同位素质量: 356.08555829
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1c1ccc(o1)CSc1nnc[nH]1)C
• InChI: InChI=1S/C16H13FN6OS/c1-10-20-15(23(22-10)12-4-2-11(17)3-5-12)14-7-6-13(24-14)8-25-16-18-9-19-21-16/h2-7,9H,8H2,1H3,(H,18,19,21)
• InChIKey: LAHGYMOGWIZXKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-3-methyl-5-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-fluorophenyl)-3-methyl-5-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}-1,2,4-triazole
• 别名: 1-(4-fluorophenyl)-3-methyl-5-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furyl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.834158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.509015
• LogD (pH = 7.4): 2.495151
• Log P: 2.5093753
• 摩尔折射率: 106.0236 cm^3
• 极化性: 35.563 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.2
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5