methyl 4-{[(1-methyl-1H-1,2,3-triazol-4-yl)amino]methyl}benzoate

• ChemBase ID: 633378
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: n1nn(cc1NCc1ccc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CNc1nnn(c1)C
• InChI: InChI=1S/C12H14N4O2/c1-16-8-11(14-15-16)13-7-9-3-5-10(6-4-9)12(17)18-2/h3-6,8,13H,7H2,1-2H3
• InChIKey: OLLWFWGERCITMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.806149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8154155
• LogD (pH = 7.4): 1.8154157
• Log P: 1.8154157
• Molar Refractivity: 80.4636 cm^3
• Polarizability: 25.041883 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -1.73
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5