5-fluoro-2-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 713018
• Molecular Formular: C20H20FN5
• Molecular Mass: 349.4047032
• Monoisotopic Mass: 349.17027389
• SMILES: c1(nc(n2c1cccc2)C)CN1C(c2nc3c([nH]2)ccc(c3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C20H20FN5/c1-13-22-17(18-5-2-3-10-26(13)18)12-25-9-4-6-19(25)20-23-15-8-7-14(21)11-16(15)24-20/h2-3,5,7-8,10-11,19H,4,6,9,12H2,1H3,(H,23,24)
• InChIKey: USSQALCWNZSSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-{1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5450739
• LogD (pH = 7.4): 1.9362322
• Log P: 2.4016924
• Molar Refractivity: 99.1507 cm^3
• Polarizability: 39.288776 Å^3
• Polar Surface Area: 49.22 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: 2.47
• LOG S: -3.96
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 3