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

• ChemBase ID: 552457
• Molecular Formular: C19H22FN5
• Molecular Mass: 339.4098832
• Monoisotopic Mass: 339.18592395
• SMILES: c12c(n[nH]c1CCN(C2)Cc1[nH]c(nc1C)CC)c1cc(F)ccc1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCc2c(C1)c(n[nH]2)c1cccc(c1)F)C
• InChI: InChI=1S/C19H22FN5/c1-3-18-21-12(2)17(22-18)11-25-8-7-16-15(10-25)19(24-23-16)13-5-4-6-14(20)9-13/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: LVYSZEILLSEOSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.092873
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11821808
• LogD (pH = 7.4): 2.2893658
• Log P: 2.6067674
• Molar Refractivity: 97.6702 cm^3
• Polarizability: 37.59076 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -4.59
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3