3-cyclopropyl-5-[2-(4-methylphenoxymethyl)furan-3-yl]-1H-1,2,4-triazole

• ChemBase ID: 729225
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: n1c(c2c(occ2)COc2ccc(cc2)C)[nH]nc1C1CC1
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C17H17N3O2/c1-11-2-6-13(7-3-11)22-10-15-14(8-9-21-15)17-18-16(19-20-17)12-4-5-12/h2-3,6-9,12H,4-5,10H2,1H3,(H,18,19,20)
• InChIKey: IVTIOAGUEWEDTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-[2-(4-methylphenoxymethyl)furan-3-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-[2-(4-methylphenoxymethyl)furan-3-yl]-1H-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-{2-[(4-methylphenoxy)methyl]-3-furyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.754062
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0010047
• LogD (pH = 7.4): 3.9830031
• Log P: 4.001269
• Molar Refractivity: 94.5526 cm^3
• Polarizability: 31.982954 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -3.81
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 5