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

• ChemBase编号: 587499
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c12n(c(nn1)C)C(CN(C(=O)Cc1onc(c1)C)C2)C
• Canonical SMILES: Cc1noc(c1)CC(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C13H17N5O2/c1-8-4-11(20-16-8)5-13(19)17-6-9(2)18-10(3)14-15-12(18)7-17/h4,9H,5-7H2,1-3H3
• InChIKey: NAZLRIQNCUMFEH-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-(3-methyl-1,2-oxazol-5-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-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 3,5-dimethyl-7-[(3-methylisoxazol-5-yl)acetyl]-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): -1.0226449
• LogD (pH = 7.4): -1.0221769
• Log P: -1.0221709
• 摩尔折射率: 73.79 cm^3
• 极化性: 26.976555 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: -0.84
• LOG S: -1.8
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 2