5-fluoro-2-[1-(4-methyl-1H-imidazole-5-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 509635
• Molecular Formular: C16H16FN5O
• Molecular Mass: 313.3295432
• Monoisotopic Mass: 313.13388838
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)c(nc[nH]1)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C16H16FN5O/c1-9-14(19-8-18-9)16(23)22-6-2-3-13(22)15-20-11-5-4-10(17)7-12(11)21-15/h4-5,7-8,13H,2-3,6H2,1H3,(H,18,19)(H,20,21)
• InChIKey: IHAJFIBSEHORTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.800731
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.81013566
• LogD (pH = 7.4): 1.0448042
• Log P: 1.0484929
• Molar Refractivity: 82.7064 cm^3
• Polarizability: 31.968317 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.96
• LOG S: -2.31
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2