1-(naphthalen-1-ylmethyl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 472387
• Molecular Formular: C26H22N6O2
• Molecular Mass: 450.49188
• Monoisotopic Mass: 450.18042397
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C26H22N6O2/c33-25-14-13-23(20-8-2-1-3-9-20)29-32(25)16-15-27-26(34)24-18-31(30-28-24)17-21-11-6-10-19-7-4-5-12-22(19)21/h1-14,18H,15-17H2,(H,27,34)
• InChIKey: LTNUXQQHGXVFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-1-ylmethyl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(naphthalen-1-ylmethyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(1-naphthylmethyl)-N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.705126
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.60638
• LogD (pH = 7.4): 3.6063612
• Log P: 3.6063802
• Molar Refractivity: 141.6154 cm^3
• Polarizability: 49.554874 Å^3
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.44
• LOG S: -7.0
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 7