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

• ChemBase ID: 839168
• Molecular Formular: C19H21F2N3O3
• Molecular Mass: 377.3851464
• Monoisotopic Mass: 377.15509799
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c(ccc1F)C)F)C2)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1c(F)ccc(c1F)C)C(=O)O)C
• InChI: InChI=1S/C19H21F2N3O3/c1-10(2)8-24-14-6-7-23(9-12(14)17(22-24)19(26)27)18(25)15-13(20)5-4-11(3)16(15)21/h4-5,10H,6-9H2,1-3H3,(H,26,27)
• InChIKey: VYGHPRXTBPSLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.132179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9000749
• LogD (pH = 7.4): -0.21539408
• Log P: 3.2413213
• Molar Refractivity: 107.8457 cm^3
• Polarizability: 35.253624 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: 0.92
• LOG S: -2.74
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4