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

• ChemBase编号: 412626
• 分子式: C18H15N3O5
• 平均质量: 353.3288
• 单一同位素质量: 353.1011706
• SMILES: c1(nn2c(c1)CN(C(=O)c1oc(cc1)Oc1ccccc1)CC2)C(=O)O
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C18H15N3O5/c22-17(15-6-7-16(26-15)25-13-4-2-1-3-5-13)20-8-9-21-12(11-20)10-14(19-21)18(23)24/h1-7,10H,8-9,11H2,(H,23,24)
• InChIKey: MTPMMMRVSXHJQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1645126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4454226
• LogD (pH = 7.4): -1.586203
• Log P: 1.8653057
• 摩尔折射率: 101.1235 cm^3
• 极化性: 34.006172 Å^3
• 极化表面积: 97.8 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: 2.55
• LOG S: -3.95
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 4