methyl 5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

• ChemBase ID: 752568
• Molecular Formular: C18H18FN5O2
• Molecular Mass: 355.3662232
• Monoisotopic Mass: 355.14445306
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)OC)Cc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2CN1Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5O2/c1-26-18(25)16-6-14-15(21-10-20-14)9-24(16)8-12-7-22-23-17(12)11-2-4-13(19)5-3-11/h2-5,7,10,16H,6,8-9H2,1H3,(H,20,21)(H,22,23)
• InChIKey: BNBOJYMOABTCCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• Synonyms: methyl 5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.305534
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1829747
• LogD (pH = 7.4): 1.8019288
• Log P: 1.826154
• Molar Refractivity: 94.0444 cm^3
• Polarizability: 36.761242 Å^3
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.46
• LOG S: -2.03
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 5