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

• ChemBase ID: 510727
• Molecular Formular: C18H15ClN4O2
• Molecular Mass: 354.7903
• Monoisotopic Mass: 354.08835342
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C18H15ClN4O2/c19-15-3-1-2-4-16(15)25-14-9-23(10-14)18(24)13-7-5-12(6-8-13)17-20-11-21-22-17/h1-8,11,14H,9-10H2,(H,20,21,22)
• InChIKey: WIWWCQDWHAGLRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[3-(2-chlorophenoxy)azetidine-1-carbonyl]phenyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{4-[3-(2-chlorophenoxy)azetidine-1-carbonyl]phenyl}-1H-1,2,4-triazole
• Synonyms: 3-(4-{[3-(2-chlorophenoxy)-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): 3.261817
• LogD (pH = 7.4): 3.258038
• Log P: 3.2619085
• Molar Refractivity: 106.2606 cm^3
• Polarizability: 36.32753 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -3.66
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4