1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 377545
• Molecular Formular: C19H19F2N5O
• Molecular Mass: 371.3838664
• Monoisotopic Mass: 371.15576669
• SMILES: c12c(n[nH]c2CCN(C(=O)C(n2ncc(c2)C)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: Cc1cnn(c1)C(C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H19F2N5O/c1-11-8-22-26(9-11)12(2)19(27)25-6-5-17-14(10-25)18(24-23-17)13-3-4-15(20)16(21)7-13/h3-4,7-9,12H,5-6,10H2,1-2H3,(H,23,24)
• InChIKey: NFTORMYIAKSIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
• Synonyms: 3-(3,4-difluorophenyl)-5-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.03829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6798275
• LogD (pH = 7.4): 2.6800067
• Log P: 2.6800091
• Molar Refractivity: 108.9912 cm^3
• Polarizability: 37.124706 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -3.99
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3