1-[(4-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 515965
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCc1ccncc1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C17H17N5O2/c1-24-15-4-2-14(3-5-15)11-22-12-16(20-21-22)17(23)19-10-13-6-8-18-9-7-13/h2-9,12H,10-11H2,1H3,(H,19,23)
• InChIKey: XPWUTYYBMMZUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-methoxybenzyl)-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.5523571
• Log P: 1.5539993
• Molar Refractivity: 100.453 cm^3
• Polarizability: 33.523846 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.659928
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.444315

供应商提供(Chembridge)

• Log P: 0.88
• LOG S: -3.71
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1