5-(1H-imidazol-4-ylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 819380
• 分子式: C13H16F3N5O
• 平均质量: 315.2942496
• 单一同位素质量: 315.13069482
• SMILES: n1c(n(nc1C1CCOCC1)CC(F)(F)F)Cc1nc[nH]c1
• Canonical SMILES: FC(Cn1nc(nc1Cc1c[nH]cn1)C1CCOCC1)(F)F
• InChI: InChI=1S/C13H16F3N5O/c14-13(15,16)7-21-11(5-10-6-17-8-18-10)19-12(20-21)9-1-3-22-4-2-9/h6,8-9H,1-5,7H2,(H,17,18)
• InChIKey: XPEZNOBCALHQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-4-ylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(1H-imidazol-4-ylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-(1H-imidazol-4-ylmethyl)-3-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 13.603954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8005949
• LogD (pH = 7.4): 1.602738
• Log P: 1.6520628
• 摩尔折射率: 84.7061 cm^3
• 极化性: 26.613039 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.93
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5