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

• ChemBase编号: 653759
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1oc(cc1)CSC)C2)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C14H18N4O2S/c1-9-6-17(7-13-16-15-10(2)18(9)13)14(19)12-5-4-11(20-12)8-21-3/h4-5,9H,6-8H2,1-3H3
• InChIKey: HEIRTJIRRSBPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-7-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC传统名: 3,5-dimethyl-7-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• 别名: 3,5-dimethyl-7-{5-[(methylthio)methyl]-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): 0.27664712
• LogD (pH = 7.4): 0.27711025
• Log P: 0.27711615
• 摩尔折射率: 83.7455 cm^3
• 极化性: 30.757812 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.09
• LOG S: -2.82
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3