1-(2-phenylethyl)-N-[3-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 372612
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCCOc1cccnc1
• InChI: InChI=1S/C19H21N5O2/c25-19(21-11-5-13-26-17-8-4-10-20-14-17)18-15-24(23-22-18)12-9-16-6-2-1-3-7-16/h1-4,6-8,10,14-15H,5,9,11-13H2,(H,21,25)
• InChIKey: JLYFQEZFWVAGOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-N-[3-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-phenylethyl)-N-[3-(pyridin-3-yloxy)propyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-phenylethyl)-N-[3-(3-pyridinyloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.730882
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9100097
• LogD (pH = 7.4): 1.9788775
• Log P: 1.9798679
• Molar Refractivity: 109.5498 cm^3
• Polarizability: 37.130882 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.2
• LOG S: -4.9
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 9