3-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-6-methylpyridazine

• ChemBase ID: 687947
• Molecular Formular: C19H26N8
• Molecular Mass: 366.46334
• Monoisotopic Mass: 366.22804287
• SMILES: n1(c(nnc1C1CCN(c2nnc(cc2)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccc(nn1)C)Cn1ccnc1C
• InChI: InChI=1S/C19H26N8/c1-4-27-18(13-26-12-9-20-15(26)3)23-24-19(27)16-7-10-25(11-8-16)17-6-5-14(2)21-22-17/h5-6,9,12,16H,4,7-8,10-11,13H2,1-3H3
• InChIKey: BZGCRJATPGPQFS-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)-6-methylpyridazine
• IUPAC Traditional name: 3-(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-6-methylpyridazine
• Synonyms: 3-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-6-methylpyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.50970894
• LogD (pH = 7.4): 0.30716032
• Log P: 0.52991456
• Molar Refractivity: 108.383 cm^3
• Polarizability: 38.928143 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: 0.42
• LOG S: -2.23
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5