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

• ChemBase编号: 375725
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1cc(c(c(c1)OC)OC)OC)CC2
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)CCc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C24H30N4O3/c1-29-20-15-19(16-21(30-2)24(20)31-3)17-27-12-11-23-26-25-22(28(23)14-13-27)10-9-18-7-5-4-6-8-18/h4-8,15-16H,9-14,17H2,1-3H3
• InChIKey: MHELTVGDTQUWGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-7-[(3,4,5-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-(2-phenylethyl)-7-[(3,4,5-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-(2-phenylethyl)-7-(3,4,5-trimethoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.58073545
• LogD (pH = 7.4): 2.3113525
• Log P: 2.8514838
• 摩尔折射率: 122.4916 cm^3
• 极化性: 46.37868 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.0
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 5