(3S,4R)-4-(3-fluorophenyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 835939
• 分子式: C18H15FN4O3
• 平均质量: 354.3351032
• 单一同位素质量: 354.11281858
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C18H15FN4O3/c19-12-4-1-3-11(7-12)14-9-22(10-15(14)18(25)26)17(24)13-8-21-23-6-2-5-20-16(13)23/h1-8,14-15H,9-10H2,(H,25,26)/t14-,15+/m0/s1
• InChIKey: FZPWTCMQINYHAO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.722826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40021414
• LogD (pH = 7.4): -1.9193891
• Log P: 1.3768932
• 摩尔折射率: 101.0553 cm^3
• 极化性: 33.59645 Å^3
• 极化表面积: 87.8 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: -0.69
• LOG S: -2.5
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3