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

• ChemBase编号: 408750
• 分子式: C20H19F3N4
• 平均质量: 372.3868696
• 单一同位素质量: 372.15618129
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(C(F)(F)F)cc1)c1ccccc1
• Canonical SMILES: FC(c1ccc(cc1)CN1CCn2c(CC1)nnc2c1ccccc1)(F)F
• InChI: InChI=1S/C20H19F3N4/c21-20(22,23)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: KXABEINLLJAPJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-7-{[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-phenyl-7-[4-(trifluoromethyl)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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3370599
• LogD (pH = 7.4): 3.1039128
• Log P: 3.825143
• 摩尔折射率: 110.4137 cm^3
• 极化性: 36.914158 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.83
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3