3-{2-[2-(9H-fluoren-2-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 602474
• Molecular Formular: C20H17N5O
• Molecular Mass: 343.38188
• Monoisotopic Mass: 343.14331019
• SMILES: [nH]1c(=O)[nH]nc1CCn1c(ncc1)c1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: O=c1[nH]nc([nH]1)CCn1ccnc1c1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C20H17N5O/c26-20-22-18(23-24-20)7-9-25-10-8-21-19(25)14-5-6-17-15(12-14)11-13-3-1-2-4-16(13)17/h1-6,8,10,12H,7,9,11H2,(H2,22,23,24,26)
• InChIKey: HXKAOCBEESYOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(9H-fluoren-2-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{2-[2-(9H-fluoren-2-yl)imidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{2-[2-(9H-fluoren-2-yl)-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.562551
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6538992
• LogD (pH = 7.4): 3.1995313
• Log P: 3.247479
• Molar Refractivity: 109.1324 cm^3
• Polarizability: 39.02848 Å^3
• Polar Surface Area: 71.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.99
• LOG S: -4.51
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 4