3-chloro-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyridine-4-carboxamide

• ChemBase ID: 451150
• Molecular Formular: C17H14ClFN4O
• Molecular Mass: 344.7706632
• Monoisotopic Mass: 344.08401699
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)c1c(Cl)cncc1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)c1ccncc1Cl)C
• InChI: InChI=1S/C17H14ClFN4O/c1-23(17(24)14-6-7-20-9-15(14)18)10-12-8-21-22-16(12)11-2-4-13(19)5-3-11/h2-9H,10H2,1H3,(H,21,22)
• InChIKey: XPJRUFUXMSGKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyridine-4-carboxamide
• IUPAC Traditional name: 3-chloro-N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methylpyridine-4-carboxamide
• Synonyms: 3-chloro-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.587648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.396011
• LogD (pH = 7.4): 2.396166
• Log P: 2.3961961
• Molar Refractivity: 91.1078 cm^3
• Polarizability: 34.85404 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -3.87
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4