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

• ChemBase编号: 616312
• 分子式: C14H18N4OS2
• 平均质量: 322.44892
• 单一同位素质量: 322.09220322
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1sc(cc1)SCC)C2)C
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C14H18N4OS2/c1-4-20-13-6-5-11(21-13)14(19)17-7-9(2)18-10(3)15-16-12(18)8-17/h5-6,9H,4,7-8H2,1-3H3
• InChIKey: UDTKVTJDKGNRRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-(ethylsulfanyl)thiophene-2-carbonyl]-3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC传统名: 7-[5-(ethylsulfanyl)thiophene-2-carbonyl]-3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• 别名: 7-{[5-(ethylthio)-2-thienyl]carbonyl}-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5414025
• LogD (pH = 7.4): 1.5418656
• Log P: 1.5418714
• 摩尔折射率: 87.4341 cm^3
• 极化性: 32.54813 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.82
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3