3-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-methylpiperidine

• ChemBase ID: 458858
• Molecular Formular: C19H22F2N4O
• Molecular Mass: 360.4009864
• Monoisotopic Mass: 360.17616778
• SMILES: c12c(n[nH]c2CCN(C(=O)C2(CNCCC2)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(C1(C)CCCNC1)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H22F2N4O/c1-19(6-2-7-22-11-19)18(26)25-8-5-16-13(10-25)17(24-23-16)12-3-4-14(20)15(21)9-12/h3-4,9,22H,2,5-8,10-11H2,1H3,(H,23,24)
• InChIKey: GDWZNYNISHHOLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-methylpiperidine
• IUPAC Traditional name: 3-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-methylpiperidine
• Synonyms: 3-(3,4-difluorophenyl)-5-[(3-methylpiperidin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.038321
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8912952
• LogD (pH = 7.4): 0.004133964
• Log P: 2.3108883
• Molar Refractivity: 95.8324 cm^3
• Polarizability: 37.096996 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.28
• LOG S: -3.77
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2