N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1H-imidazole-2-carboxamide

• ChemBase ID: 475379
• Molecular Formular: C14H14FN5O
• Molecular Mass: 287.2922632
• Monoisotopic Mass: 287.11823831
• SMILES: n1c2c([nH]c1CCCNC(=O)c1ncc[nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCNC(=O)c1ncc[nH]1
• InChI: InChI=1S/C14H14FN5O/c15-9-3-4-10-11(8-9)20-12(19-10)2-1-5-18-14(21)13-16-6-7-17-13/h3-4,6-8H,1-2,5H2,(H,16,17)(H,18,21)(H,19,20)
• InChIKey: LFNRAJDXFDCXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1H-imidazole-2-carboxamide
• Synonyms: N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.864642
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.81538063
• LogD (pH = 7.4): 1.0532923
• Log P: 1.0589107
• Molar Refractivity: 74.986 cm^3
• Polarizability: 29.097279 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.39
• LOG S: -2.48
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5