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

• ChemBase ID: 658633
• Molecular Formular: C17H20FN5
• Molecular Mass: 313.3726032
• Monoisotopic Mass: 313.17027389
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2c(n(nc2)C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1cnn(c1C)C
• InChI: InChI=1S/C17H20FN5/c1-11-12(9-19-22(11)2)10-23-7-3-4-16(23)17-20-14-6-5-13(18)8-15(14)21-17/h5-6,8-9,16H,3-4,7,10H2,1-2H3,(H,20,21)
• InChIKey: PKFGMLGFIJAEAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88047665
• LogD (pH = 7.4): 2.2409198
• Log P: 2.3864174
• Molar Refractivity: 99.0066 cm^3
• Polarizability: 34.21741 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -1.97
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3