5-({[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-2-hydroxybenzoic acid

• ChemBase ID: 412753
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: c1(n(cnn1)CC)CN(Cc1cc(C(=O)O)c(cc1)O)C
• Canonical SMILES: CCn1cnnc1CN(Cc1ccc(c(c1)C(=O)O)O)C
• InChI: InChI=1S/C14H18N4O3/c1-3-18-9-15-16-13(18)8-17(2)7-10-4-5-12(19)11(6-10)14(20)21/h4-6,9,19H,3,7-8H2,1-2H3,(H,20,21)
• InChIKey: GJBKJPYPTIGRIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-({[(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-2-hydroxybenzoic acid
• Synonyms: 5-{[[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]methyl}-2-hydroxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3985953
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5075768
• LogD (pH = 7.4): -2.1490207
• Log P: -1.4633799
• Molar Refractivity: 80.5937 cm^3
• Polarizability: 29.477715 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.84
• LOG S: -2.31
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 6