N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 710453
• 分子式: C12H16N6OS2
• 平均质量: 324.42504
• 单一同位素质量: 324.08270116
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1nn2c(c1)CNCC2
• InChI: InChI=1S/C12H16N6OS2/c1-8-15-16-12(21-8)20-5-3-14-11(19)10-6-9-7-13-2-4-18(9)17-10/h6,13H,2-5,7H2,1H3,(H,14,19)
• InChIKey: YZNZUMDYGAISNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.052622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7885004
• LogD (pH = 7.4): -0.2968684
• Log P: -0.07928903
• 摩尔折射率: 96.0173 cm^3
• 极化性: 31.352674 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.2
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5