3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 839473
• Molecular Formular: C17H17ClN6O
• Molecular Mass: 356.80948
• Monoisotopic Mass: 356.11523687
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nnc(cc2)Cl)CCC1)c1ccccc1
• Canonical SMILES: Clc1ccc(nn1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C17H17ClN6O/c18-14-8-9-15(20-19-14)23-10-4-5-12(11-23)16-21-22-17(25)24(16)13-6-2-1-3-7-13/h1-3,6-9,12H,4-5,10-11H2,(H,22,25)
• InChIKey: LKDZJFGCBJKXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.629812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.076449
• LogD (pH = 7.4): 3.0743055
• Log P: 3.0766666
• Molar Refractivity: 97.7967 cm^3
• Polarizability: 35.748512 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.66
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3