(3S,4R)-4-(2-methoxyphenyl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 714151
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(OC)cccc2)C(=O)O)c2n(nc1)cccc2
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C20H19N3O4/c1-27-18-8-3-2-6-13(18)15-11-22(12-16(15)20(25)26)19(24)14-10-21-23-9-5-4-7-17(14)23/h2-10,15-16H,11-12H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: IXTZTZGBLCQJFE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methoxyphenyl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methoxyphenyl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methoxyphenyl)-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8101711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23341231
• LogD (pH = 7.4): -1.3313977
• Log P: 1.9267304
• 摩尔折射率: 109.5064 cm^3
• 极化性: 37.908234 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.97
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4