4-benzyl-1-methyl-3-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 545448
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2nnccc2)CC1)C)Cc1ccccc1
• Canonical SMILES: O=C(c1cccnn1)N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C20H22N6O2/c1-24-20(28)26(14-15-6-3-2-4-7-15)18(23-24)16-9-12-25(13-10-16)19(27)17-8-5-11-21-22-17/h2-8,11,16H,9-10,12-14H2,1H3
• InChIKey: NZWOFWBWACOQLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-methyl-3-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-2-methyl-5-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-2-methyl-5-[1-(pyridazin-3-ylcarbonyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3680677
• LogD (pH = 7.4): 1.3680694
• Log P: 1.3680694
• Molar Refractivity: 105.574 cm^3
• Polarizability: 39.192265 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.58
• LOG S: -1.92
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 4