3-(2-phenylethyl)-7-(2-phenylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 435748
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC(c1ccccc1)C)CC2
• Canonical SMILES: CC(c1ccccc1)CN1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C23H28N4/c1-19(21-10-6-3-7-11-21)18-26-15-14-23-25-24-22(27(23)17-16-26)13-12-20-8-4-2-5-9-20/h2-11,19H,12-18H2,1H3
• InChIKey: XLNCXKWHVCKSNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-7-(2-phenylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-(2-phenylethyl)-7-(2-phenylpropyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-(2-phenylethyl)-7-(2-phenylpropyl)-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): 0.7883941
• LogD (pH = 7.4): 2.3932343
• Log P: 3.9781315
• 摩尔折射率: 112.3286 cm^3
• 极化性: 42.46476 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.98
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6