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

• ChemBase ID: 488334
• Molecular Formular: C21H19N5O
• Molecular Mass: 357.40846
• Monoisotopic Mass: 357.15896025
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCCc1cccnc1
• InChI: InChI=1S/C21H19N5O/c27-21(23-12-10-16-5-4-11-22-13-16)20-15-26(25-24-20)14-18-8-3-7-17-6-1-2-9-19(17)18/h1-9,11,13,15H,10,12,14H2,(H,23,27)
• InChIKey: KYFCEXNLNPAWSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.718604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8989167
• LogD (pH = 7.4): 2.9884844
• Log P: 2.9898086
• Molar Refractivity: 115.195 cm^3
• Polarizability: 40.345318 Å^3
• Polar Surface Area: 72.7 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: 2.26
• LOG S: -5.18
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6