1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 486371
• Molecular Formular: C13H14FN5O
• Molecular Mass: 275.2815632
• Monoisotopic Mass: 275.11823831
• SMILES: n1(nnnc1)CC(=O)N1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C13H14FN5O/c14-12-3-1-10(2-4-12)11-5-6-18(7-11)13(20)8-19-9-15-16-17-19/h1-4,9,11H,5-8H2
• InChIKey: ONDDHJBURRVUIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 1-{2-[3-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.51838064
• LogD (pH = 7.4): 0.51838076
• Log P: 0.51838076
• Molar Refractivity: 83.5588 cm^3
• Polarizability: 26.27003 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.15
• LOG S: -2.19
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3