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

• ChemBase ID: 313321
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: c1(n(cnn1)C)CC1CCN(c2nnc(cc2)c2ccccc2)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C19H22N6/c1-24-14-20-22-19(24)13-15-9-11-25(12-10-15)18-8-7-17(21-23-18)16-5-3-2-4-6-16/h2-8,14-15H,9-13H2,1H3
• InChIKey: UORYMSGESVQOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.230803
• LogD (pH = 7.4): 2.2374184
• Log P: 2.2375033
• Molar Refractivity: 102.1504 cm^3
• Polarizability: 38.173733 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -3.25
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4