5-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 374748
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(nn2c(c1)CN(C(=O)COc1c(nc(cc1)C)CC)CC2)C(=O)O
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C17H20N4O4/c1-3-13-15(5-4-11(2)18-13)25-10-16(22)20-6-7-21-12(9-20)8-14(19-21)17(23)24/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,23,24)
• InChIKey: BBUIDJRHTIRBPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1644456
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5546684
• LogD (pH = 7.4): -2.581738
• Log P: -1.480501
• 摩尔折射率: 100.1831 cm^3
• 极化性: 33.993687 Å^3
• 极化表面积: 97.55 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: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.22
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5