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

• ChemBase ID: 450354
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.020407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27061248
• LogD (pH = 7.4): -1.3859619
• Log P: 1.7623996
• Molar Refractivity: 98.3513 cm^3
• Polarizability: 32.61222 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.51
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4