5-[5-(3-methylphenyl)furan-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 371836
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c1(nn2c(c1)CN(C(=O)c1oc(cc1)c1cc(ccc1)C)CC2)C(=O)O
• Canonical SMILES: Cc1cccc(c1)c1ccc(o1)C(=O)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C19H17N3O4/c1-12-3-2-4-13(9-12)16-5-6-17(26-16)18(23)21-7-8-22-14(11-21)10-15(20-22)19(24)25/h2-6,9-10H,7-8,11H2,1H3,(H,24,25)
• InChIKey: JUBMEPRVGMOUGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1645129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.045647096
• LogD (pH = 7.4): -1.0951333
• Log P: 2.3563755
• 摩尔折射率: 105.6843 cm^3
• 极化性: 36.29936 Å^3
• 极化表面积: 88.57 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: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.36
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 3