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

• ChemBase编号: 322554
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N2Cc3n(c(nn3)C)C(C2)C)c(oc(c1)C)c1ccccc1
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C19H20N4O2/c1-12-10-22(11-17-21-20-14(3)23(12)17)19(24)16-9-13(2)25-18(16)15-7-5-4-6-8-15/h4-9,12H,10-11H2,1-3H3
• InChIKey: AAQAIQBXWYETFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.06

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 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: 36.673546 Å^3
• 极化表面积: 64.16 Å^2