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

• ChemBase编号: 585933
• 分子式: C14H14F3N7S
• 平均质量: 369.3680696
• 单一同位素质量: 369.09834914
• SMILES: n1c(n(nc1c1ccncc1)CC(F)(F)F)CSc1nc(n[nH]1)CC
• Canonical SMILES: CCc1n[nH]c(n1)SCc1nc(nn1CC(F)(F)F)c1ccncc1
• InChI: InChI=1S/C14H14F3N7S/c1-2-10-19-13(22-21-10)25-7-11-20-12(9-3-5-18-6-4-9)23-24(11)8-14(15,16)17/h3-6H,2,7-8H2,1H3,(H,19,21,22)
• InChIKey: PGGRBZPVVQDTNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.254906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.463777
• LogD (pH = 7.4): 3.410577
• Log P: 3.4656675
• 摩尔折射率: 111.272 cm^3
• 极化性: 32.632668 Å^3
• 极化表面积: 85.17 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: 2.88
• LOG S: -4.35
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7