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

• ChemBase编号: 529089
• 分子式: C14H15F3N6OS
• 平均质量: 372.3687096
• 单一同位素质量: 372.09801479
• SMILES: c1(nc(nn1CC(F)(F)F)C(C)C)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CC(c1nc(n(n1)CC(F)(F)F)c1ccc(o1)CSc1[nH]cnn1)C
• InChI: InChI=1S/C14H15F3N6OS/c1-8(2)11-20-12(23(22-11)6-14(15,16)17)10-4-3-9(24-10)5-25-13-18-7-19-21-13/h3-4,7-8H,5-6H2,1-2H3,(H,18,19,21)
• InChIKey: FYKQDRBRTOOYJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-isopropyl-5-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-isopropyl-5-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furyl}-1-(2,2,2-trifluoroethyl)-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): 2.8433096
• LogD (pH = 7.4): 2.8294463
• Log P: 2.8436706
• 摩尔折射率: 111.0004 cm^3
• 极化性: 32.32391 Å^3
• 极化表面积: 85.42 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: 1
• Log P: 2.02
• LOG S: -3.64
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7