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

• ChemBase编号: 338180
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c12n(c(nn1)C)C(CN(C(=O)Cn1c(ncc1)CC)C2)C
• Canonical SMILES: CCc1nccn1CC(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C14H20N6O/c1-4-12-15-5-6-18(12)9-14(21)19-7-10(2)20-11(3)16-17-13(20)8-19/h5-6,10H,4,7-9H2,1-3H3
• InChIKey: JLQMECLECFANLX-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-(2-ethyl-1H-imidazol-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-(2-ethylimidazol-1-yl)ethanone
• 别名: 7-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6519611
• LogD (pH = 7.4): -0.84431034
• Log P: -0.669046
• 摩尔折射率: 79.5751 cm^3
• 极化性: 29.604496 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.24
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3