6-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-propylpyridine-3-carboxamide

• ChemBase ID: 589149
• Molecular Formular: C21H22FN5O
• Molecular Mass: 379.4306832
• Monoisotopic Mass: 379.18083857
• SMILES: c12c(n[nH]c1CCN(C2)c1ncc(C(=O)NCCC)cc1)c1cc(F)ccc1
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C21H22FN5O/c1-2-9-23-21(28)15-6-7-19(24-12-15)27-10-8-18-17(13-27)20(26-25-18)14-4-3-5-16(22)11-14/h3-7,11-12H,2,8-10,13H2,1H3,(H,23,28)(H,25,26)
• InChIKey: IMIGZVBQFOWHGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-propylpyridine-3-carboxamide
• IUPAC Traditional name: 6-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-propylpyridine-3-carboxamide
• Synonyms: 6-[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N-propylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.144513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2667503
• LogD (pH = 7.4): 3.3462238
• Log P: 3.3473444
• Molar Refractivity: 108.469 cm^3
• Polarizability: 40.64037 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.49
• LOG S: -4.95
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5