1-(4-methoxyphenyl)-3-methyl-5-(pyrrolidin-3-yl)-1H-1,2,4-triazole

• ChemBase ID: 496730
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)OC)C1CNCC1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1C1CNCC1)C
• InChI: InChI=1S/C14H18N4O/c1-10-16-14(11-7-8-15-9-11)18(17-10)12-3-5-13(19-2)6-4-12/h3-6,11,15H,7-9H2,1-2H3
• InChIKey: NUYKVAXRKHWSOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-3-methyl-5-(pyrrolidin-3-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-methoxyphenyl)-3-methyl-5-(pyrrolidin-3-yl)-1,2,4-triazole
• Synonyms: 1-(4-methoxyphenyl)-3-methyl-5-pyrrolidin-3-yl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7682815
• LogD (pH = 7.4): -1.3156455
• Log P: 1.5905812
• Molar Refractivity: 74.7987 cm^3
• Polarizability: 28.882103 Å^3
• Polar Surface Area: 51.97 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: 1.56
• LOG S: -1.41
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 3