1-(2-methylpropyl)-5-(3-phenylbutanoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 573449
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC(c1ccccc1)C)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)CC(c1ccccc1)C)C(=O)O)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)12-24-18-9-10-23(13-17(18)20(22-24)21(26)27)19(25)11-15(3)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,26,27)
• InChIKey: ZFAGMPWMUYMCFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-5-(3-phenylbutanoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methylpropyl)-5-(3-phenylbutanoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-isobutyl-5-(3-phenylbutanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.132207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8130114
• LogD (pH = 7.4): -0.30246475
• Log P: 3.1542492
• Molar Refractivity: 115.5727 cm^3
• Polarizability: 39.726467 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -4.47
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6