6-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}quinoxaline

• ChemBase编号: 396774
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1cc3nccnc3cc1)CC2
• Canonical SMILES: c1ccc(cc1)CCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C23H24N6/c1-2-4-18(5-3-1)7-9-22-26-27-23-10-13-28(14-15-29(22)23)17-19-6-8-20-21(16-19)25-12-11-24-20/h1-6,8,11-12,16H,7,9-10,13-15,17H2
• InChIKey: FRAYUBQHJSSUTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}quinoxaline
• IUPAC传统名: 6-{[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}quinoxaline
• 别名: 3-(2-phenylethyl)-7-(6-quinoxalinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 极化性: 44.581165 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23519155
• LogD (pH = 7.4): 1.9939768
• Log P: 2.65033
• 摩尔折射率: 114.4944 cm^3

Provided by Chembridge

• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -4.3