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

• ChemBase编号: 653740
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccc(n2ncnc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C16H16N6O2/c23-16(24)15-7-14-9-20(5-6-21(14)19-15)8-12-1-3-13(4-2-12)22-11-17-10-18-22/h1-4,7,10-11H,5-6,8-9H2,(H,23,24)
• InChIKey: XDWHMIIUUVRONK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1522362
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4546794
• LogD (pH = 7.4): -1.8329567
• Log P: -1.4510694
• 摩尔折射率: 100.4452 cm^3
• 极化性: 33.36025 Å^3
• 极化表面积: 89.07 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: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.03
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4