N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-1-methyl-1H-imidazole-2-carboxamide

• ChemBase ID: 443622
• Molecular Formular: C17H20FN3O
• Molecular Mass: 301.3586032
• Monoisotopic Mass: 301.1590405
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3ccc(F)cc3)CCC2)n(ccn1)C
• Canonical SMILES: Fc1ccc(cc1)C[C@@H]1CCC[C@@H]1NC(=O)c1nccn1C
• InChI: InChI=1S/C17H20FN3O/c1-21-10-9-19-16(21)17(22)20-15-4-2-3-13(15)11-12-5-7-14(18)8-6-12/h5-10,13,15H,2-4,11H2,1H3,(H,20,22)/t13-,15-/m0/s1
• InChIKey: IVZXJQRBNISESJ-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-1-methyl-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-1-methylimidazole-2-carboxamide
• Synonyms: N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-1-methyl-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7418995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9693398
• LogD (pH = 7.4): 2.97104
• Log P: 2.9710624
• Molar Refractivity: 83.159 cm^3
• Polarizability: 31.331928 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.01
• LOG S: -3.97
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4