3-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridazine

• ChemBase ID: 608759
• Molecular Formular: C18H24N8
• Molecular Mass: 352.43676
• Monoisotopic Mass: 352.21239281
• SMILES: n1(c(nnc1C1CCN(c2nnccc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1cccnn1)Cn1ccnc1C
• InChI: InChI=1S/C18H24N8/c1-3-26-17(13-25-12-9-19-14(25)2)22-23-18(26)15-6-10-24(11-7-15)16-5-4-8-20-21-16/h4-5,8-9,12,15H,3,6-7,10-11,13H2,1-2H3
• InChIKey: OQSISUMNYXSNIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridazine
• IUPAC Traditional name: 3-(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyridazine
• Synonyms: 3-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.62236327
• LogD (pH = 7.4): 0.17603926
• Log P: 0.3985444
• Molar Refractivity: 103.7915 cm^3
• Polarizability: 37.16645 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.04
• LOG S: -3.05
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5