3-{4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]phenyl}-1H-1,2,4-triazole

• ChemBase ID: 402161
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C20H20N4O2/c1-2-14-5-3-4-6-18(14)26-17-11-24(12-17)20(25)16-9-7-15(8-10-16)19-21-13-22-23-19/h3-10,13,17H,2,11-12H2,1H3,(H,21,22,23)
• InChIKey: DQIINHVQKKYPSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]phenyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]phenyl}-1H-1,2,4-triazole
• Synonyms: 3-(4-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}phenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.439963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.617675
• LogD (pH = 7.4): 3.613896
• Log P: 3.6177664
• Molar Refractivity: 111.098 cm^3
• Polarizability: 38.03189 Å^3
• Polar Surface Area: 71.11 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: 2.63
• LOG S: -3.99
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5