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

• ChemBase编号: 371980
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1C)C)C)CC2)c1ccccc1
• Canonical SMILES: Cc1cc(C)c(cc1CN1CCc2n(CC1)c(nn2)c1ccccc1)C
• InChI: InChI=1S/C22H26N4/c1-16-13-18(3)20(14-17(16)2)15-25-10-9-21-23-24-22(26(21)12-11-25)19-7-5-4-6-8-19/h4-8,13-14H,9-12,15H2,1-3H3
• InChIKey: AUCNUARGKRROIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-7-[(2,4,5-trimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-phenyl-7-[(2,4,5-trimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-phenyl-7-(2,4,5-trimethylbenzyl)-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): 2.0249035
• LogD (pH = 7.4): 3.788966
• Log P: 4.487559
• 摩尔折射率: 119.5636 cm^3
• 极化性: 41.311253 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.72
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3