1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 824979
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)Cn1nnnc1)CC2
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)CCc1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C17H20N8O/c26-17(12-24-13-18-21-22-24)23-9-8-16-20-19-15(25(16)11-10-23)7-6-14-4-2-1-3-5-14/h1-5,13H,6-12H2
• InChIKey: JZOWSFFBYQMUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 3-(2-phenylethyl)-7-(1H-tetrazol-1-ylacetyl)-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): -0.119572
• LogD (pH = 7.4): -0.1190472
• Log P: -0.11904051
• 摩尔折射率: 109.7361 cm^3
• 极化性: 35.62373 Å^3
• 极化表面积: 94.62 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: 0.46
• LOG S: -2.16
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5