3-[(2-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase ID: 787114
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: c1(c(n(nc1)C)C)CN1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: Cc1c(cnn1C)CN1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H26N6/c1-16-19(12-23-24(16)2)15-25-9-4-6-18(14-25)20-22-8-10-26(20)13-17-5-3-7-21-11-17/h3,5,7-8,10-12,18H,4,6,9,13-15H2,1-2H3
• InChIKey: LQUULIPGZZLYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC Traditional name: 3-[(2-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}imidazol-1-yl)methyl]pyridine
• Synonyms: 3-[(2-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8494046
• LogD (pH = 7.4): 0.34127212
• Log P: 1.7027451
• Molar Refractivity: 115.0439 cm^3
• Polarizability: 39.29006 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.69
• LOG S: -0.04
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5