4-({4-methyl-5-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase ID: 499361
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: n1(c(nnc1C1CCN(c2nnc(cc2)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H27N7O/c1-14-3-4-16(20-19-14)25-7-5-15(6-8-25)18-22-21-17(23(18)2)13-24-9-11-26-12-10-24/h3-4,15H,5-13H2,1-2H3
• InChIKey: XCNPSVQOXODTBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-methyl-5-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC Traditional name: 4-({4-methyl-5-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• Synonyms: 4-({4-methyl-5-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.16620804
• LogD (pH = 7.4): -0.058222562
• Log P: -0.05674095
• Molar Refractivity: 104.3468 cm^3
• Polarizability: 37.855198 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.03
• LOG S: -2.13
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 4