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

• ChemBase编号: 845855
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1c(C)cccc1)CC2
• Canonical SMILES: Cc1ccccc1C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-17-7-5-6-10-19(17)22(27)25-14-13-21-24-23-20(26(21)16-15-25)12-11-18-8-3-2-4-9-18/h2-10H,11-16H2,1H3
• InChIKey: UCVZEHPRVSSHNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylbenzoyl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-(2-methylbenzoyl)-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2-methylbenzoyl)-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): 3.193983
• LogD (pH = 7.4): 3.1945078
• Log P: 3.1945145
• 摩尔折射率: 108.4723 cm^3
• 极化性: 40.213295 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.79
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4