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

• ChemBase编号: 610116
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)C)C)CC2)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-16-17(2)20(27-3)10-9-19(16)15-25-12-11-21-23-24-22(26(21)14-13-25)18-7-5-4-6-8-18/h4-10H,11-15H2,1-3H3
• InChIKey: QKNYKAAXPUQIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-methoxy-2,3-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-2,3-dimethylphenyl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(4-methoxy-2,3-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): 1.3871448
• LogD (pH = 7.4): 3.1469154
• Log P: 3.816466
• 摩尔折射率: 120.9856 cm^3
• 极化性: 42.036987 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: 3.51
• LOG S: -4.07
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3