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

• ChemBase ID: 364120
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C18H19N5O2/c1-25-16-6-4-15(5-7-16)12-23-13-17(21-22-23)18(24)20-10-8-14-3-2-9-19-11-14/h2-7,9,11,13H,8,10,12H2,1H3,(H,20,24)
• InChIKey: RJAOWCRIYRNYHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.718641
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7517688
• LogD (pH = 7.4): 1.8413365
• Log P: 1.8426604
• Molar Refractivity: 105.208 cm^3
• Polarizability: 35.362877 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.01
• LOG S: -4.2
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6