2-(2-chloro-4-fluorophenyl)-1-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 866299
• Molecular Formular: C15H16ClFN4O
• Molecular Mass: 322.7651432
• Monoisotopic Mass: 322.09966705
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Cc2c(cc(cc2)F)Cl)CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C15H16ClFN4O/c1-9-18-15(20-19-9)13-3-2-6-21(13)14(22)7-10-4-5-11(17)8-12(10)16/h4-5,8,13H,2-3,6-7H2,1H3,(H,18,19,20)
• InChIKey: AUODYHKUWIIXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenyl)-1-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 5-{1-[(2-chloro-4-fluorophenyl)acetyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.336033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.627409
• LogD (pH = 7.4): 2.5818732
• Log P: 2.6280742
• Molar Refractivity: 82.7142 cm^3
• Polarizability: 30.771755 Å^3
• Polar Surface Area: 61.88 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: 1.01
• LOG S: -2.42
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3