3-({2-[1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 695729
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(C(=O)N2CCC(c3n(Cc4cnccc4)ccn3)CC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H24N6O/c1-2-26-18(5-9-23-26)20(27)24-11-6-17(7-12-24)19-22-10-13-25(19)15-16-4-3-8-21-14-16/h3-5,8-10,13-14,17H,2,6-7,11-12,15H2,1H3
• InChIKey: INNPYCLQPFILBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 3-[(2-{1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.15190323
• LogD (pH = 7.4): 0.9498478
• Log P: 0.980681
• Molar Refractivity: 115.0034 cm^3
• Polarizability: 38.929073 Å^3
• Polar Surface Area: 68.84 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: -0.86
• LOG S: -1.13
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5