5-fluoro-2-{1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 471123
• Molecular Formular: C22H21FN6O
• Molecular Mass: 404.4401432
• Monoisotopic Mass: 404.17608754
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)nnn(c1)CCc1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C22H21FN6O/c23-16-8-9-17-18(13-16)25-21(24-17)20-7-4-11-29(20)22(30)19-14-28(27-26-19)12-10-15-5-2-1-3-6-15/h1-3,5-6,8-9,13-14,20H,4,7,10-12H2,(H,24,25)
• InChIKey: LBGHTQIBYWEIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4523988
• LogD (pH = 7.4): 3.559951
• Log P: 3.5615606
• Molar Refractivity: 121.5386 cm^3
• Polarizability: 42.4268 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -6.51
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5