5-fluoro-2-{1-[3-(1H-pyrazol-1-yl)propyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 632218
• Molecular Formular: C17H20FN5
• Molecular Mass: 313.3726032
• Monoisotopic Mass: 313.17027389
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(CCCn2nccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1CCCn1cccn1
• InChI: InChI=1S/C17H20FN5/c18-13-5-6-14-15(12-13)21-17(20-14)16-4-1-8-22(16)9-3-11-23-10-2-7-19-23/h2,5-7,10,12,16H,1,3-4,8-9,11H2,(H,20,21)
• InChIKey: APMFGVSLXWBVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{1-[3-(1H-pyrazol-1-yl)propyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-{1-[3-(pyrazol-1-yl)propyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-{1-[3-(1H-pyrazol-1-yl)propyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.029692005
• LogD (pH = 7.4): 1.7621567
• Log P: 2.3240635
• Molar Refractivity: 98.1987 cm^3
• Polarizability: 34.30024 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -3.69
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5