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

• ChemBase ID: 543930
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nnc(cc2)c2ccccc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-2-25-18(22-23-19(25)26)15-9-6-12-24(13-15)17-11-10-16(20-21-17)14-7-4-3-5-8-14/h3-5,7-8,10-11,15H,2,6,9,12-13H2,1H3,(H,23,26)
• InChIKey: LANLKOZFTFUFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.507144
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9786997
• LogD (pH = 7.4): 2.9839845
• Log P: 2.98437
• Molar Refractivity: 101.6658 cm^3
• Polarizability: 38.817448 Å^3
• Polar Surface Area: 73.72 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: 0.69
• LOG S: -2.34
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4