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

• ChemBase编号: 585573
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC2)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C23H28N4/c1-2-19-8-10-21(11-9-19)18-26-15-14-23-25-24-22(27(23)17-16-26)13-12-20-6-4-3-5-7-20/h3-11H,2,12-18H2,1H3
• InChIKey: OJMQHXJNYKWCJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-ethylphenyl)methyl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(4-ethylphenyl)methyl]-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(4-ethylbenzyl)-3-(2-phenylethyl)-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): 1.7470232
• LogD (pH = 7.4): 3.5190527
• Log P: 4.2824874
• 摩尔折射率: 112.7442 cm^3
• 极化性: 42.461594 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.13
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5