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

• ChemBase ID: 574587
• Molecular Formular: C18H22FN5
• Molecular Mass: 327.3991832
• Monoisotopic Mass: 327.18592395
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2n(ccn2)C(C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1nccn1C(C)C
• InChI: InChI=1S/C18H22FN5/c1-12(2)24-9-7-20-17(24)11-23-8-3-4-16(23)18-21-14-6-5-13(19)10-15(14)22-18/h5-7,9-10,12,16H,3-4,8,11H2,1-2H3,(H,21,22)
• InChIKey: MAEPMPILBHNLDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8858197
• LogD (pH = 7.4): 2.681064
• Log P: 2.7107515
• Molar Refractivity: 91.2994 cm^3
• Polarizability: 36.145267 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: 2.77
• LOG S: -2.94
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4