5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1H-1,2,3-triazole

• ChemBase ID: 442181
• Molecular Formular: C13H14N4O2
• Molecular Mass: 258.27586
• Monoisotopic Mass: 258.11167571
• SMILES: N1(C(=O)c2[nH]nnc2)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1cnn[nH]1
• InChI: InChI=1S/C13H14N4O2/c1-19-10-4-2-3-9(7-10)12-5-6-17(12)13(18)11-8-14-16-15-11/h2-4,7-8,12H,5-6H2,1H3,(H,14,15,16)
• InChIKey: VDASHPHZUUUCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-3H-1,2,3-triazole
• Synonyms: 5-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1233115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.539329
• LogD (pH = 7.4): -0.5044741
• Log P: 0.62955123
• Molar Refractivity: 70.4941 cm^3
• Polarizability: 26.042631 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.1
• LOG S: -2.31
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3