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

• ChemBase编号: 456416
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n12c(nnc1CCN(Cc1c(OC)cccc1)CC2)c1ccccc1
• Canonical SMILES: COc1ccccc1CN1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-25-18-10-6-5-9-17(18)15-23-12-11-19-21-22-20(24(19)14-13-23)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
• InChIKey: ROMKKRBMYGQGSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-methoxyphenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(2-methoxyphenyl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2-methoxybenzyl)-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): 0.2071999
• LogD (pH = 7.4): 1.9804964
• Log P: 2.7896233
• 摩尔折射率: 110.9032 cm^3
• 极化性: 38.50384 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: 2.61
• LOG S: -3.14
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3