3-phenyl-7-{[4-(trifluoromethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 370913
• 分子式: C20H19F3N4O
• 平均质量: 388.3862696
• 单一同位素质量: 388.15109591
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(OC(F)(F)F)cc1)c1ccccc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCn2c(CC1)nnc2c1ccccc1)(F)F
• InChI: InChI=1S/C20H19F3N4O/c21-20(22,23)28-17-8-6-15(7-9-17)14-26-11-10-18-24-25-19(27(18)13-12-26)16-4-2-1-3-5-16/h1-9H,10-14H2
• InChIKey: YRTQCKDRAICIMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-7-{[4-(trifluoromethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-phenyl-7-{[4-(trifluoromethoxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-phenyl-7-[4-(trifluoromethoxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9072877
• LogD (pH = 7.4): 3.6723232
• Log P: 4.378406
• 摩尔折射率: 107.5103 cm^3
• 极化性: 37.649574 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.5
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4