1-[3-(4-fluorophenyl)-5-{[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase编号: 571956
• 分子式: C16H19FN6OS
• 平均质量: 362.4250632
• 单一同位素质量: 362.13250848
• SMILES: n1c(n(nc1c1ccc(cc1)F)CC(O)CC)CSc1nc(n[nH]1)C
• Canonical SMILES: CCC(Cn1nc(nc1CSc1[nH]nc(n1)C)c1ccc(cc1)F)O
• InChI: InChI=1S/C16H19FN6OS/c1-3-13(24)8-23-14(9-25-16-18-10(2)20-21-16)19-15(22-23)11-4-6-12(17)7-5-11/h4-7,13,24H,3,8-9H2,1-2H3,(H,18,20,21)
• InChIKey: XFDFWZSHXDTHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)-5-{[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC传统名: 1-[3-(4-fluorophenyl)-5-{[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-triazol-1-yl]butan-2-ol
• 别名: 1-(3-(4-fluorophenyl)-5-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]methyl}-1H-1,2,4-triazol-1-yl)butan-2-ol

理论计算性质

JChem

• Acid pKa: 8.31727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4613216
• LogD (pH = 7.4): 3.4138587
• Log P: 3.4619834
• 摩尔折射率: 118.8034 cm^3
• 极化性: 36.329617 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.22
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7