N'1-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclopropane-1,1-dicarboxamide

• ChemBase ID: 332199
• Molecular Formular: C20H18FN5O2
• Molecular Mass: 379.3876232
• Monoisotopic Mass: 379.14445306
• SMILES: C1(CC1)(C(=O)NCc1nc(c([nH]1)c1ncccc1)c1cc(F)ccc1)C(=O)N
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H18FN5O2/c21-13-5-3-4-12(10-13)16-17(14-6-1-2-9-23-14)26-15(25-16)11-24-19(28)20(7-8-20)18(22)27/h1-6,9-10H,7-8,11H2,(H2,22,27)(H,24,28)(H,25,26)
• InChIKey: WYWCTEZZZZQSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}cyclopropane-1,1-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.90594
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4771376
• LogD (pH = 7.4): 1.5038284
• Log P: 1.5042998
• Molar Refractivity: 99.162 cm^3
• Polarizability: 40.527546 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.82
• LOG S: -2.67
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 6