5-(2-methoxypyridine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 695482
• 分子式: C14H14N4O4
• 平均质量: 302.28536
• 单一同位素质量: 302.10150495
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(ncc1)OC)CC2)C(=O)O
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C14H14N4O4/c1-22-12-6-9(2-3-15-12)13(19)17-4-5-18-10(8-17)7-11(16-18)14(20)21/h2-3,6-7H,4-5,8H2,1H3,(H,20,21)
• InChIKey: ALKAXMJUXXRNMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1705124
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8760622
• LogD (pH = 7.4): -3.0168972
• Log P: 0.33354658
• 摩尔折射率: 87.8583 cm^3
• 极化性: 28.460081 Å^3
• 极化表面积: 97.55 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.21
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 3