2-{3-methyl-5-[2-(morpholin-4-yl)phenyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 842184
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1(n(nc(n1)C)CC(=O)O)c1c(N2CCOCC2)cccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccccc1N1CCOCC1)C
• InChI: InChI=1S/C15H18N4O3/c1-11-16-15(19(17-11)10-14(20)21)12-4-2-3-5-13(12)18-6-8-22-9-7-18/h2-5H,6-10H2,1H3,(H,20,21)
• InChIKey: HGCJPVUIHKDAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-methyl-5-[2-(morpholin-4-yl)phenyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {3-methyl-5-[2-(morpholin-4-yl)phenyl]-1,2,4-triazol-1-yl}acetic acid
• Synonyms: [3-methyl-5-(2-morpholin-4-ylphenyl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9698336
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.13093467
• LogD (pH = 7.4): -1.5310961
• Log P: 1.6730086
• Molar Refractivity: 103.4492 cm^3
• Polarizability: 30.975748 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.42
• LOG S: -1.37
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4