3-(prop-2-en-1-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-3-carboxylic acid

• ChemBase编号: 450354
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C)CCC2)c2n(nc1)CCCC2
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1cnn2c1CCCC2)C(=O)O
• InChI: InChI=1S/C17H23N3O3/c1-2-7-17(16(22)23)8-5-9-19(12-17)15(21)13-11-18-20-10-4-3-6-14(13)20/h2,11H,1,3-10,12H2,(H,22,23)
• InChIKey: IMGNCGFQGARHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(prop-2-en-1-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-(prop-2-en-1-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-3-carboxylic acid
• 别名: 3-allyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.020407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27061248
• LogD (pH = 7.4): -1.3859619
• Log P: 1.7623996
• 摩尔折射率: 98.3513 cm^3
• 极化性: 32.61222 Å^3
• 极化表面积: 75.43 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: 1.17
• LOG S: -2.51
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4