N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

• ChemBase ID: 717018
• Molecular Formular: C20H17FN6O
• Molecular Mass: 376.3869832
• Monoisotopic Mass: 376.14478741
• SMILES: c1(c(nc([nH]1)CNC(=O)c1c(nc[nH]1)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C20H17FN6O/c1-12-17(25-11-24-12)20(28)23-10-16-26-18(13-5-4-6-14(21)9-13)19(27-16)15-7-2-3-8-22-15/h2-9,11H,10H2,1H3,(H,23,28)(H,24,25)(H,26,27)
• InChIKey: ALFSHXXBMMVLFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide
• IUPAC Traditional name: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-methyl-3H-imidazole-4-carboxamide
• Synonyms: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.633314
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4089973
• LogD (pH = 7.4): 1.5681828
• Log P: 1.570815
• Molar Refractivity: 101.8167 cm^3
• Polarizability: 40.644394 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.05
• LOG S: -4.55
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5