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

• ChemBase编号: 716327
• 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)c1c(n3ncnc3)cccc1)CC2)C(=O)O
• Canonical SMILES: O=C(c1ccccc1n1cncn1)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C16H14N6O3/c23-15(12-3-1-2-4-14(12)22-10-17-9-18-22)20-5-6-21-11(8-20)7-13(19-21)16(24)25/h1-4,7,9-10H,5-6,8H2,(H,24,25)
• InChIKey: QCIOBOOEMTWKTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1872144
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6950072
• LogD (pH = 7.4): -2.836548
• Log P: 0.35960802
• 摩尔折射率: 100.7743 cm^3
• 极化性: 32.973923 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: 0.89
• LOG S: -2.43
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 3