1-(3-phenylpropyl)-5-(pyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 685257
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cnccc1)CCCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C22H22N4O3/c27-21(17-9-4-11-23-14-17)25-13-10-19-18(15-25)20(22(28)29)24-26(19)12-5-8-16-6-2-1-3-7-16/h1-4,6-7,9,11,14H,5,8,10,12-13,15H2,(H,28,29)
• InChIKey: GJCPAQAGYPUCTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-5-(pyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-phenylpropyl)-5-(pyridine-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(3-phenylpropyl)-5-(pyridin-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0060685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15995982
• LogD (pH = 7.4): -1.006583
• Log P: 1.7001921
• Molar Refractivity: 120.4392 cm^3
• Polarizability: 40.775158 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -3.07
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6