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

• ChemBase ID: 714284
• Molecular Formular: C20H20FN5O
• Molecular Mass: 365.4041032
• Monoisotopic Mass: 365.16518851
• SMILES: c1(c(nc([nH]1)CNC(=O)C1(N)CCC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)C1(N)CCC1
• InChI: InChI=1S/C20H20FN5O/c21-14-6-3-5-13(11-14)17-18(15-7-1-2-10-23-15)26-16(25-17)12-24-19(27)20(22)8-4-9-20/h1-3,5-7,10-11H,4,8-9,12,22H2,(H,24,27)(H,25,26)
• InChIKey: RNFSHLJIYRURKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.907997
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.75162935
• LogD (pH = 7.4): 0.8572874
• Log P: 1.9978898
• Molar Refractivity: 98.9341 cm^3
• Polarizability: 40.853207 Å^3
• Polar Surface Area: 96.69 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: 1.95
• LOG S: -3.53
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5