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

• ChemBase编号: 350680
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1c(ccc(c1)C)C)CC2
• Canonical SMILES: Cc1ccc(c(c1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1)C
• InChI: InChI=1S/C23H28N4/c1-18-8-9-19(2)21(16-18)17-26-13-12-23-25-24-22(27(23)15-14-26)11-10-20-6-4-3-5-7-20/h3-9,16H,10-15,17H2,1-2H3
• InChIKey: IBDSITYDTVAUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,5-dimethylphenyl)methyl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(2,5-dimethylphenyl)methyl]-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2,5-dimethylbenzyl)-3-(2-phenylethyl)-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): 1.8289125
• LogD (pH = 7.4): 3.5999672
• Log P: 4.3513403
• 摩尔折射率: 113.1844 cm^3
• 极化性: 42.38276 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.14
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5