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

• ChemBase编号: 466245
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1C)OC)C)CC2)c1ccccc1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-16-14-20(27-3)17(2)13-19(16)15-25-10-9-21-23-24-22(26(21)12-11-25)18-7-5-4-6-8-18/h4-8,13-14H,9-12,15H2,1-3H3
• InChIKey: XJSNYMDLJRYZIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(4-methoxy-2,5-dimethylbenzyl)-3-phenyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.38751
• LogD (pH = 7.4): 3.1472294
• Log P: 3.816466
• 摩尔折射率: 120.9856 cm^3
• 极化性: 42.036743 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3