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

• ChemBase编号: 408593
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: n12c(nnc1)CCN(Cc1ccc(c3c(C)cccc3)cc1)CC2
• Canonical SMILES: Cc1ccccc1c1ccc(cc1)CN1CCn2c(CC1)nnc2
• InChI: InChI=1S/C20H22N4/c1-16-4-2-3-5-19(16)18-8-6-17(7-9-18)14-23-11-10-20-22-21-15-24(20)13-12-23/h2-9,15H,10-14H2,1H3
• InChIKey: VUMQQHLEUGODAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[(2'-methyl-4-biphenylyl)methyl]-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): 0.42042395
• LogD (pH = 7.4): 2.1949124
• Log P: 3.0831711
• 摩尔折射率: 99.5158 cm^3
• 极化性: 38.47952 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: 2.68
• LOG S: -3.96
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3