3,5-dimethyl-7-(5-phenoxyfuran-2-carbonyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase编号: 537276
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1oc(cc1)Oc1ccccc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C18H18N4O3/c1-12-10-21(11-16-20-19-13(2)22(12)16)18(23)15-8-9-17(25-15)24-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3
• InChIKey: JDQPVURLCXPSOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-7-(5-phenoxyfuran-2-carbonyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC传统名: 3,5-dimethyl-7-(5-phenoxyfuran-2-carbonyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• 别名: 3,5-dimethyl-7-(5-phenoxy-2-furoyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2311028
• LogD (pH = 7.4): 1.231566
• Log P: 1.2315718
• 摩尔折射率: 91.7126 cm^3
• 极化性: 34.330788 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.41
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3