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

• ChemBase ID: 558645
• Molecular Formular: C22H27N7O2
• Molecular Mass: 421.49548
• Monoisotopic Mass: 421.22262314
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C22H27N7O2/c30-21-10-9-19(18-7-3-1-4-8-18)25-29(21)14-11-23-22(31)20-17-28(26-24-20)16-15-27-12-5-2-6-13-27/h1,3-4,7-10,17H,2,5-6,11-16H2,(H,23,31)
• InChIKey: FSXLLDOBNCXYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.712722
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1825447
• LogD (pH = 7.4): 0.5516007
• Log P: 1.7614411
• Molar Refractivity: 130.7137 cm^3
• Polarizability: 44.328903 Å^3
• Polar Surface Area: 95.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.83
• LOG S: -4.96
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 8