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

• ChemBase ID: 329675
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ccncc3)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H24N6O/c1-2-17-13-18(24-23-17)20(27)25-10-5-16(6-11-25)19-22-9-12-26(19)14-15-3-7-21-8-4-15/h3-4,7-9,12-13,16H,2,5-6,10-11,14H2,1H3,(H,23,24)
• InChIKey: ZMJUETGUAUEVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 104.2572 cm^3
• Polarizability: 38.927795 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.785151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40227363
• LogD (pH = 7.4): 1.2970718
• Log P: 1.332103

供应商提供(Chembridge)

• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: -0.25
• LOG S: -1.65