3-cyclopentyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 652906
• 分子式: C13H17F3N6S
• 平均质量: 346.3744896
• 单一同位素质量: 346.11875023
• SMILES: n1c(n(nc1C1CCCC1)CC(F)(F)F)CSc1n(cnn1)C
• Canonical SMILES: FC(Cn1nc(nc1CSc1nncn1C)C1CCCC1)(F)F
• InChI: InChI=1S/C13H17F3N6S/c1-21-8-17-19-12(21)23-6-10-18-11(9-4-2-3-5-9)20-22(10)7-13(14,15)16/h8-9H,2-7H2,1H3
• InChIKey: JCAJJSSTSCJYAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.549448
• LogD (pH = 7.4): 2.5496
• Log P: 2.5496018
• 摩尔折射率: 95.1983 cm^3
• 极化性: 29.911432 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 2.79
• LOG S: -4.11
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6