5-fluoro-2-(1-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 519827
• Molecular Formular: C17H20FN5O
• Molecular Mass: 329.3720032
• Monoisotopic Mass: 329.16518851
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2oc(nn2)C(C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C17H20FN5O/c1-10(2)17-22-21-15(24-17)9-23-7-3-4-14(23)16-19-12-6-5-11(18)8-13(12)20-16/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,19,20)
• InChIKey: PCUBRARVUNQHAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8298784
• LogD (pH = 7.4): 2.1734989
• Log P: 2.1801891
• Molar Refractivity: 88.8482 cm^3
• Polarizability: 34.456467 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.67
• LOG S: -2.87
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4