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

• ChemBase编号: 514215
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1cc3c(OCC3)cc1)C2)C
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C16H18N4O2/c1-10-8-19(9-15-18-17-11(2)20(10)15)16(21)13-3-4-14-12(7-13)5-6-22-14/h3-4,7,10H,5-6,8-9H2,1-2H3
• InChIKey: JBPQTDBSIDCKEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dihydro-1-benzofuran-5-carbonyl)-3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC传统名: 7-(2,3-dihydro-1-benzofuran-5-carbonyl)-3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• 别名: 7-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-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): 0.4634951
• LogD (pH = 7.4): 0.46395832
• Log P: 0.46396425
• 摩尔折射率: 83.6004 cm^3
• 极化性: 30.667706 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.31
• LOG S: -2.95
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 1