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

• ChemBase ID: 844808
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C19H18N4O2/c1-25-14-6-4-5-13(11-14)17-9-10-23(17)19(24)16-8-3-2-7-15(16)18-20-12-21-22-18/h2-8,11-12,17H,9-10H2,1H3,(H,20,21,22)
• InChIKey: YEOMOTNDCNDGQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.822273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.701647
• LogD (pH = 7.4): 2.6860704
• Log P: 2.701889
• Molar Refractivity: 106.8448 cm^3
• Polarizability: 36.26768 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: 0.83
• LOG S: -2.35
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4