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

• ChemBase编号: 348135
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: n12c(nnc1CCN(Cc1c(cc(c(c1)OC)OC)Cl)CC2)c1ccccc1
• Canonical SMILES: COc1cc(Cl)c(cc1OC)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C21H23ClN4O2/c1-27-18-12-16(17(22)13-19(18)28-2)14-25-9-8-20-23-24-21(26(20)11-10-25)15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: QBOXXYZSSJFMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2-chloro-4,5-dimethoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0134999
• LogD (pH = 7.4): 2.730866
• Log P: 3.2359967
• 摩尔折射率: 122.1712 cm^3
• 极化性: 42.868767 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.58
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 3