4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-5-phenyl-1,2-oxazole

• ChemBase编号: 851049
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1c(onc1)c1ccccc1)C2)C
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C17H17N5O2/c1-11-9-21(10-15-20-19-12(2)22(11)15)17(23)14-8-18-24-16(14)13-6-4-3-5-7-13/h3-8,11H,9-10H2,1-2H3
• InChIKey: YILGDAAXYCMTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-5-phenyl-1,2-oxazole
• IUPAC传统名: 4-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-5-phenyl-1,2-oxazole
• 别名: 3,5-dimethyl-7-[(5-phenylisoxazol-4-yl)carbonyl]-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): 0.5130496
• LogD (pH = 7.4): 0.51351297
• Log P: 0.51351887
• 摩尔折射率: 90.2833 cm^3
• 极化性: 34.041847 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: -0.75
• LOG S: -2.23
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 2