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

• ChemBase编号: 644731
• 分子式: C19H16FN3O3
• 平均质量: 353.3470432
• 单一同位素质量: 353.11756961
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(F)ccc2)C(=O)O)c2n(nc1)cccc2
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H16FN3O3/c20-13-5-3-4-12(8-13)15-10-22(11-16(15)19(25)26)18(24)14-9-21-23-7-2-1-6-17(14)23/h1-9,15-16H,10-11H2,(H,25,26)/t15-,16+/m0/s1
• InChIKey: LARWFMFOEJLCMU-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.892692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61358184
• LogD (pH = 7.4): -0.9906533
• Log P: 2.2271037
• 摩尔折射率: 103.2596 cm^3
• 极化性: 35.079174 Å^3
• 极化表面积: 74.91 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.01
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 3