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

• ChemBase编号: 447158
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(=O)N2C[C@@H](C(=O)O)[C@@H](C2)CCC)c2n(nc1)cccc2
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C16H19N3O3/c1-2-5-11-9-18(10-13(11)16(21)22)15(20)12-8-17-19-7-4-3-6-14(12)19/h3-4,6-8,11,13H,2,5,9-10H2,1H3,(H,21,22)/t11-,13-/m1/s1
• InChIKey: CLUUXMKDGNESKC-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9703708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3010221
• LogD (pH = 7.4): -1.3365122
• Log P: 1.839735
• 摩尔折射率: 92.1502 cm^3
• 极化性: 31.32533 Å^3
• 极化表面积: 74.91 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.29
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 4