2-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-5-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 775635
• Molecular Formular: C21H26FN5
• Molecular Mass: 367.4630432
• Monoisotopic Mass: 367.21722408
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2n(cnc2)C2CCCCC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C21H26FN5/c22-15-8-9-18-19(11-15)25-21(24-18)20-7-4-10-26(20)13-17-12-23-14-27(17)16-5-2-1-3-6-16/h8-9,11-12,14,16,20H,1-7,10,13H2,(H,24,25)
• InChIKey: OWWPEDFCBXEULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(3-cyclohexylimidazol-4-yl)methyl]pyrrolidin-2-yl}-5-fluoro-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2-pyrrolidinyl}-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3645754
• LogD (pH = 7.4): 3.5007923
• Log P: 3.5834737
• Molar Refractivity: 103.6967 cm^3
• Polarizability: 40.941704 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -3.41
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4