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

• ChemBase ID: 331029
• Molecular Formular: C19H19F2N3O
• Molecular Mass: 343.3704664
• Monoisotopic Mass: 343.14961868
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1CC=CCC1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C1CCC=CC1
• InChI: InChI=1S/C19H19F2N3O/c20-15-7-6-13(10-16(15)21)18-14-11-24(9-8-17(14)22-23-18)19(25)12-4-2-1-3-5-12/h1-2,6-7,10,12H,3-5,8-9,11H2,(H,22,23)
• InChIKey: XGALWPJAOOFGNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclohex-3-ene-1-carbonyl)-3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(cyclohex-3-ene-1-carbonyl)-3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(3-cyclohexen-1-ylcarbonyl)-3-(3,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2468834
• LogD (pH = 7.4): 3.246968
• Log P: 3.2469692
• Molar Refractivity: 93.3726 cm^3
• Polarizability: 35.322094 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.43
• LOG S: -5.08
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2