5-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 432335
• 分子式: C16H14N6O3
• 平均质量: 338.32076
• 单一同位素质量: 338.11273834
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(n3cnnc3)ccc1)CC2)C(=O)O
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C16H14N6O3/c23-15(11-2-1-3-12(6-11)21-9-17-18-10-21)20-4-5-22-13(8-20)7-14(19-22)16(24)25/h1-3,6-7,9-10H,4-5,8H2,(H,24,25)
• InChIKey: IJACKMYFBICXEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[3-(1,2,4-triazol-4-yl)benzoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1936595
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2916057
• LogD (pH = 7.4): -3.43313
• Log P: -0.24858354
• 摩尔折射率: 111.4031 cm^3
• 极化性: 32.98016 Å^3
• 极化表面积: 106.14 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: -0.17
• LOG S: -2.83
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 3