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

• ChemBase编号: 578467
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccncc2)C(=O)O)c2n(nc1)cccc2
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C18H16N4O3/c23-17(13-9-20-22-8-2-1-3-16(13)22)21-10-14(15(11-21)18(24)25)12-4-6-19-7-5-12/h1-9,14-15H,10-11H2,(H,24,25)/t14-,15+/m0/s1
• InChIKey: QXMGMNNSCFLOAN-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.620057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7154915
• LogD (pH = 7.4): -2.2681801
• Log P: -0.16641717
• 摩尔折射率: 100.8863 cm^3
• 极化性: 34.495865 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: -0.11
• LOG S: -1.57
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3