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

• ChemBase ID: 420506
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCCCOc1cccnc1
• InChI: InChI=1S/C22H21N5O2/c28-22(24-12-5-13-29-19-9-4-11-23-14-19)21-16-27(26-25-21)15-18-8-3-7-17-6-1-2-10-20(17)18/h1-4,6-11,14,16H,5,12-13,15H2,(H,24,28)
• InChIKey: YPPDEYSVXRZQSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721821
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6108253
• LogD (pH = 7.4): 2.6796927
• Log P: 2.6806836
• Molar Refractivity: 121.245 cm^3
• Polarizability: 42.855682 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.04
• LOG S: -5.17
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8