1-methyl-5-[2-(2-methylphenyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 781336
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c3c(C)cccc3)cccc1)C2)C)C(=O)O
• Canonical SMILES: O=C(c1ccccc1c1ccccc1C)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C22H21N3O3/c1-14-7-3-4-8-15(14)16-9-5-6-10-17(16)21(26)25-12-11-19-18(13-25)20(22(27)28)23-24(19)2/h3-10H,11-13H2,1-2H3,(H,27,28)
• InChIKey: NWDXYZBRHBOXAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[2-(2-methylphenyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-[2-(2-methylphenyl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-methyl-5-[(2'-methylbiphenyl-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1326318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0179582
• LogD (pH = 7.4): -0.09781525
• Log P: 3.3588395
• Molar Refractivity: 118.8049 cm^3
• Polarizability: 41.16057 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.36
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3