2-(4-fluorophenyl)-5-(trimethyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

• ChemBase编号: 122182
• 分子式: C19H16FN5O2
• 平均质量: 365.3610432
• 单一同位素质量: 365.128803
• SMILES: n12c(nc(c3c(nn(c3C)C)C)cc1C(=O)O)cc(n2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cc2n(n1)c(cc(n2)c1c(C)nn(c1C)C)C(=O)O
• InChI: InChI=1S/C19H16FN5O2/c1-10-18(11(2)24(3)22-10)15-8-16(19(26)27)25-17(21-15)9-14(23-25)12-4-6-13(20)7-5-12/h4-9H,1-3H3,(H,26,27)
• InChIKey: UGZDTULLKBIXPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-5-(trimethyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• IUPAC传统名: 2-(4-fluorophenyl)-5-(trimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• 别名: 2-(4-fluorophenyl)-5-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

登记号

• PubChem SID: 162216535
• PubChem CID: 7174559

理论计算性质

• Acid pKa: 3.50304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0873721
• LogD (pH = 7.4): -0.2104724
• Log P: 2.7894976
• 摩尔折射率: 119.2967 cm^3
• 极化性: 38.37637 Å^3
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true