5-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 345233
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(nn2c(c1)CN(Cc1sc(C#CC(O)(C)C)cc1)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C17H19N3O3S/c1-17(2,23)6-5-13-3-4-14(24-13)11-19-7-8-20-12(10-19)9-15(18-20)16(21)22/h3-4,9,23H,7-8,10-11H2,1-2H3,(H,21,22)
• InChIKey: JYQUQZRINNRDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9078183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26049638
• LogD (pH = 7.4): -1.0889338
• Log P: -0.16670305
• 摩尔折射率: 101.0882 cm^3
• 极化性: 34.587463 Å^3
• 极化表面积: 78.59 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: 1.33
• LOG S: -2.85
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5