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

• ChemBase ID: 437864
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(CC)C)CCCc1ccccc1)C(=O)O
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C21H27N3O3/c1-3-15(2)20(25)23-13-11-18-17(14-23)19(21(26)27)22-24(18)12-7-10-16-8-5-4-6-9-16/h4-6,8-9,15H,3,7,10-14H2,1-2H3,(H,26,27)
• InChIKey: MJVGWAMTMLYSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1322544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1485915
• LogD (pH = 7.4): 0.033101115
• Log P: 3.4898121
• Molar Refractivity: 115.728 cm^3
• Polarizability: 39.652336 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -4.52
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7