N-(pyridin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 354297
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: N(C(=O)c1[nH]nnc1)(C1c2c(CCC1)cccc2)Cc1ccncc1
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)Cc1ccncc1)c1[nH]nnc1
• InChI: InChI=1S/C19H19N5O/c25-19(17-12-21-23-22-17)24(13-14-8-10-20-11-9-14)18-7-3-5-15-4-1-2-6-16(15)18/h1-2,4,6,8-12,18H,3,5,7,13H2,(H,21,22,23)
• InChIKey: WFTQYMCICQLNAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-(pyridin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-(pyridin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.151477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1338298
• LogD (pH = 7.4): 1.1957005
• Log P: 2.0580952
• Molar Refractivity: 96.1018 cm^3
• Polarizability: 35.78653 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -1.66
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4