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

• ChemBase ID: 747207
• Molecular Formular: C17H14ClN5O2
• Molecular Mass: 355.77836
• Monoisotopic Mass: 355.08360239
• SMILES: c1(c2oc(c3c(Cl)cccc3)cc2)n(ccn1)CCc1[nH]c(=O)[nH]n1
• Canonical SMILES: Clc1ccccc1c1ccc(o1)c1nccn1CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H14ClN5O2/c18-12-4-2-1-3-11(12)13-5-6-14(25-13)16-19-8-10-23(16)9-7-15-20-17(24)22-21-15/h1-6,8,10H,7,9H2,(H2,20,21,22,24)
• InChIKey: FVQWPXLLCDDNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.561007
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6218653
• LogD (pH = 7.4): 2.685178
• Log P: 2.7132232
• Molar Refractivity: 102.5264 cm^3
• Polarizability: 36.752007 Å^3
• Polar Surface Area: 84.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -2.85
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5