3-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]-N-phenylpropanamide

• ChemBase ID: 551158
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: n1nn(cc1c1cnc(cc1)OC)CCC(=O)Nc1ccccc1
• Canonical SMILES: COc1ccc(cn1)c1nnn(c1)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C17H17N5O2/c1-24-17-8-7-13(11-18-17)15-12-22(21-20-15)10-9-16(23)19-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,19,23)
• InChIKey: SOTSHKFJTLFJEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]-N-phenylpropanamide
• IUPAC Traditional name: 3-[4-(6-methoxypyridin-3-yl)-1,2,3-triazol-1-yl]-N-phenylpropanamide
• Synonyms: 3-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]-N-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.125689
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.421624
• LogD (pH = 7.4): 2.4217162
• Log P: 2.4217174
• Molar Refractivity: 101.7637 cm^3
• Polarizability: 35.152477 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -3.05
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6