5-[2-(2-chloro-6-fluorophenyl)acetyl]-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 389705
• Molecular Formular: C20H24ClFN4O3
• Molecular Mass: 422.8809632
• Monoisotopic Mass: 422.15209655
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1c(F)cccc1Cl)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C20H24ClFN4O3/c1-25-17-7-9-26(18(27)11-13-15(21)5-3-6-16(13)22)12-14(17)19(24-25)20(28)23-8-4-10-29-2/h3,5-6H,4,7-12H2,1-2H3,(H,23,28)
• InChIKey: ANOBVVQXRABATA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-chloro-6-fluorophenyl)acetyl]-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[2-(2-chloro-6-fluorophenyl)acetyl]-N-(3-methoxypropyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-[(2-chloro-6-fluorophenyl)acetyl]-N-(3-methoxypropyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.003707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3548218
• LogD (pH = 7.4): 1.3548224
• Log P: 1.3548225
• Molar Refractivity: 120.3279 cm^3
• Polarizability: 40.742596 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -5.31
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6