5-fluoro-2-[1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 787373
• Molecular Formular: C17H17FN4O
• Molecular Mass: 312.3414832
• Monoisotopic Mass: 312.1386394
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2n(ccc2)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1cccn1C
• InChI: InChI=1S/C17H17FN4O/c1-21-8-2-5-15(21)17(23)22-9-3-4-14(22)16-19-12-7-6-11(18)10-13(12)20-16/h2,5-8,10,14H,3-4,9H2,1H3,(H,19,20)
• InChIKey: UQTROVAGZYEEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[1-(1-methylpyrrole-2-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2299907
• LogD (pH = 7.4): 2.3375437
• Log P: 2.339153
• Molar Refractivity: 84.8156 cm^3
• Polarizability: 32.834324 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.56
• LOG S: -1.96
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2