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

• ChemBase ID: 756788
• Molecular Formular: C23H24N6
• Molecular Mass: 384.47686
• Monoisotopic Mass: 384.2062448
• SMILES: c1(n(C2CCN(Cc3cnccc3)CC2)ccn1)c1cc(n2nccc2)ccc1
• Canonical SMILES: c1ccc(cn1)CN1CCC(CC1)n1ccnc1c1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H24N6/c1-5-20(16-22(6-1)29-12-3-10-26-29)23-25-11-15-28(23)21-7-13-27(14-8-21)18-19-4-2-9-24-17-19/h1-6,9-12,15-17,21H,7-8,13-14,18H2
• InChIKey: GRZKCDSYKAQVGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.58287114
• LogD (pH = 7.4): 1.5708115
• Log P: 2.7226474
• Molar Refractivity: 125.2796 cm^3
• Polarizability: 44.98703 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: 1.93
• LOG S: -1.34
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5