1-ethyl-4-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-methyl-1H-pyrazole

• ChemBase ID: 614678
• Molecular Formular: C19H22FN5
• Molecular Mass: 339.4098832
• Monoisotopic Mass: 339.18592395
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(nn(c1)CC)C)c1c(F)cccc1
• Canonical SMILES: CCn1nc(c(c1)CN1CCc2c(C1)c(n[nH]2)c1ccccc1F)C
• InChI: InChI=1S/C19H22FN5/c1-3-25-11-14(13(2)23-25)10-24-9-8-18-16(12-24)19(22-21-18)15-6-4-5-7-17(15)20/h4-7,11H,3,8-10,12H2,1-2H3,(H,21,22)
• InChIKey: LGZCHKMEMPROFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-methyl-1H-pyrazole
• IUPAC Traditional name: 1-ethyl-4-{[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-methylpyrazole
• Synonyms: 5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.069689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84921694
• LogD (pH = 7.4): 2.4539042
• Log P: 2.7663038
• Molar Refractivity: 109.4223 cm^3
• Polarizability: 37.582474 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -4.59
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3