1-(4-{[3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 544149
• 分子式: C17H18F3N7O
• 平均质量: 393.3663296
• 单一同位素质量: 393.15249289
• SMILES: n1c(n(nc1C1CCOCC1)CC(F)(F)F)Cc1ccc(n2nnnc2)cc1
• Canonical SMILES: FC(Cn1nc(nc1Cc1ccc(cc1)n1cnnn1)C1CCOCC1)(F)F
• InChI: InChI=1S/C17H18F3N7O/c18-17(19,20)10-26-15(22-16(23-26)13-5-7-28-8-6-13)9-12-1-3-14(4-2-12)27-11-21-24-25-27/h1-4,11,13H,5-10H2
• InChIKey: HZGGIZOHMUSUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-(4-{[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl}phenyl)-1,2,3,4-tetrazole
• 别名: 1-(4-{[3-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}phenyl)-1H-tetrazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4158049
• LogD (pH = 7.4): 2.4160037
• Log P: 2.4160063
• 摩尔折射率: 109.0582 cm^3
• 极化性: 35.01728 Å^3
• 极化表面积: 83.54 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: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.57
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 6