4-ethyl-1-methyl-3-[1-(6-phenylpyridazin-3-yl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 637912
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1(c(nn(c1=O)C)C1CN(c2nnc(cc2)c2ccccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-3-26-19(23-24(2)20(26)27)16-10-7-13-25(14-16)18-12-11-17(21-22-18)15-8-5-4-6-9-15/h4-6,8-9,11-12,16H,3,7,10,13-14H2,1-2H3
• InChIKey: UUXUNQLVYQIUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2023797
• LogD (pH = 7.4): 3.2079742
• Log P: 3.208046
• Molar Refractivity: 106.5625 cm^3
• Polarizability: 40.66019 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.45
• LOG S: -2.24
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4