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

• ChemBase编号: 564775
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)OC)CC2)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OC)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-26-18-9-8-16(14-19(18)27-2)15-24-11-10-20-22-23-21(25(20)13-12-24)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: SMQYDLLQUDKCIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(3,4-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): 0.27097288
• LogD (pH = 7.4): 2.0197315
• Log P: 2.631952
• 摩尔折射率: 117.3664 cm^3
• 极化性: 41.008224 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: 2.35
• LOG S: -2.94
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 3