1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 447175
• 分子式: C10H14N8O
• 平均质量: 262.27116
• 单一同位素质量: 262.12905711
• SMILES: c12n(c(nn1)C)C(CN(C(=O)Cn1nnnc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)Cn1cnnn1
• InChI: InChI=1S/C10H14N8O/c1-7-3-16(4-9-13-12-8(2)18(7)9)10(19)5-17-6-11-14-15-17/h6-7H,3-5H2,1-2H3
• InChIKey: IYIPWUFSVALDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 3,5-dimethyl-7-(1H-tetrazol-1-ylacetyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2188559
• LogD (pH = 7.4): -2.2183926
• Log P: -2.2183867
• 摩尔折射率: 80.1326 cm^3
• 极化性: 24.372318 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.43
• LOG S: -1.2
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 2