5-[(5-ethylpyridin-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 831625
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ncc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(nc1)CN1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C15H18N4O2/c1-2-11-3-4-12(16-8-11)9-18-5-6-19-13(10-18)7-14(17-19)15(20)21/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,20,21)
• InChIKey: HPKCFIUDQDFUAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-ethylpyridin-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[(5-ethylpyridin-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[(5-ethylpyridin-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0182805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95501196
• LogD (pH = 7.4): -1.5780674
• Log P: -0.94631183
• 摩尔折射率: 89.8725 cm^3
• 极化性: 29.871479 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.43
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4