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

• ChemBase ID: 706501
• Molecular Formular: C21H20FN5
• Molecular Mass: 361.4154032
• Monoisotopic Mass: 361.17027389
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H20FN5/c22-16-7-8-18-19(13-16)25-21(24-18)20-6-2-10-26(20)14-15-4-1-5-17(12-15)27-11-3-9-23-27/h1,3-5,7-9,11-13,20H,2,6,10,14H2,(H,24,25)
• InChIKey: QFKYZTDDRXHPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8982706
• LogD (pH = 7.4): 3.5143845
• Log P: 3.8448145
• Molar Refractivity: 103.3152 cm^3
• Polarizability: 40.980526 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: 3.24
• LOG S: -3.59
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4