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

• ChemBase编号: 474902
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC2)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C22H26N4/c1-18-7-9-20(10-8-18)17-25-14-13-22-24-23-21(26(22)16-15-25)12-11-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3
• InChIKey: ZPPJFXOUANDWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-methylphenyl)methyl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(4-methylphenyl)methyl]-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(4-methylbenzyl)-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): 1.301029
• LogD (pH = 7.4): 3.0731597
• Log P: 3.837919
• 摩尔折射率: 108.1432 cm^3
• 极化性: 40.61675 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: 3.31
• LOG S: -4.75
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5