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

• ChemBase编号: 404850
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(C(F)(F)F)cc1)C1OCCC1
• Canonical SMILES: FC(c1ccc(cc1)CN1CCn2c(CC1)nnc2C1CCCO1)(F)F
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)14-5-3-13(4-6-14)12-24-8-7-16-22-23-17(25(16)10-9-24)15-2-1-11-26-15/h3-6,15H,1-2,7-12H2
• InChIKey: QBSLUQQKFMNQPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-2-yl)-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-(oxolan-2-yl)-7-{[4-(trifluoromethyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-(tetrahydro-2-furanyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.061032537
• LogD (pH = 7.4): 1.6982801
• Log P: 2.3670697
• 摩尔折射率: 93.4925 cm^3
• 极化性: 34.118046 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.62
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3