5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 700290
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: N1(C(=O)c2cnc(n3cnnc3)cc2)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C18H17N5O2/c1-25-15-4-2-3-13(9-15)16-7-8-23(16)18(24)14-5-6-17(19-10-14)22-11-20-21-12-22/h2-6,9-12,16H,7-8H2,1H3
• InChIKey: BZORPPBLEWTTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9653329
• LogD (pH = 7.4): 0.9657348
• Log P: 0.9657399
• Molar Refractivity: 104.8934 cm^3
• Polarizability: 34.722374 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.17
• LOG S: -2.81
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4