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

• ChemBase ID: 836084
• Molecular Formular: C17H26ClN7O
• Molecular Mass: 379.88764
• Monoisotopic Mass: 379.18873617
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(c2nnc(cc2)Cl)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)c1ccc(nn1)Cl
• InChI: InChI=1S/C17H26ClN7O/c1-4-24-16(21-25(17(24)26)11-10-22(2)3)13-6-5-9-23(12-13)15-8-7-14(18)19-20-15/h7-8,13H,4-6,9-12H2,1-3H3
• InChIKey: RSBYMZUBVJSWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.49044135
• LogD (pH = 7.4): 1.2780583
• Log P: 2.0178368
• Molar Refractivity: 105.6835 cm^3
• Polarizability: 38.75446 Å^3
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.3
• LOG S: -3.02
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 6