5-fluoro-2-[1-(1H-imidazol-4-ylmethyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 402544
• Molecular Formular: C15H16FN5
• Molecular Mass: 285.3194432
• Monoisotopic Mass: 285.13897376
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc[nH]c2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1c[nH]cn1
• InChI: InChI=1S/C15H16FN5/c16-10-3-4-12-13(6-10)20-15(19-12)14-2-1-5-21(14)8-11-7-17-9-18-11/h3-4,6-7,9,14H,1-2,5,8H2,(H,17,18)(H,19,20)
• InChIKey: FRVDVEYJNJDVKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.461443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.71263677
• LogD (pH = 7.4): 1.6723541
• Log P: 1.7219979
• Molar Refractivity: 77.3861 cm^3
• Polarizability: 30.701508 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.96
• LOG S: -1.09
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3