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

• ChemBase ID: 411895
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(C(=O)N2CC(c3n(Cc4cnccc4)ccn3)CCC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C20H24N6O/c1-15-18(14-24(2)23-15)20(27)26-9-4-6-17(13-26)19-22-8-10-25(19)12-16-5-3-7-21-11-16/h3,5,7-8,10-11,14,17H,4,6,9,12-13H2,1-2H3
• InChIKey: CCSMFDYFSFABLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17618537
• LogD (pH = 7.4): 0.9619176
• Log P: 0.99114954
• Molar Refractivity: 114.8148 cm^3
• Polarizability: 38.84861 Å^3
• Polar Surface Area: 68.84 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: -0.26
• LOG S: -1.65
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4