3,5-dimethyl-7-[3-(5-methylfuran-2-yl)benzoyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase编号: 575888
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1cc(c3oc(cc3)C)ccc1)C2)C
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C19H20N4O2/c1-12-10-22(11-18-21-20-14(3)23(12)18)19(24)16-6-4-5-15(9-16)17-8-7-13(2)25-17/h4-9,12H,10-11H2,1-3H3
• InChIKey: GOSFLDKPFFTGJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-7-[3-(5-methylfuran-2-yl)benzoyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC传统名: 3,5-dimethyl-7-[3-(5-methylfuran-2-yl)benzoyl]-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• 别名: 3,5-dimethyl-7-[3-(5-methyl-2-furyl)benzoyl]-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): 1.4883113
• LogD (pH = 7.4): 1.4887744
• Log P: 1.4887804
• 摩尔折射率: 96.5044 cm^3
• 极化性: 36.664253 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.77
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2