N-[3-(1H-imidazol-5-yl)phenyl]-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carboxamide

• ChemBase ID: 827143
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: C(=O)(N1CCC(Cn2ncc(c2)C)CC1)Nc1cc(c2[nH]cnc2)ccc1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)Nc1cccc(c1)c1cnc[nH]1
• InChI: InChI=1S/C20H24N6O/c1-15-10-23-26(12-15)13-16-5-7-25(8-6-16)20(27)24-18-4-2-3-17(9-18)19-11-21-14-22-19/h2-4,9-12,14,16H,5-8,13H2,1H3,(H,21,22)(H,24,27)
• InChIKey: LEHFJAFNSPDVGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-5-yl)phenyl]-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-[3-(3H-imidazol-4-yl)phenyl]-4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carboxamide
• Synonyms: N-[3-(1H-imidazol-5-yl)phenyl]-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.228304
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4798932
• LogD (pH = 7.4): 1.9394162
• Log P: 1.985284
• Molar Refractivity: 117.6432 cm^3
• Polarizability: 40.662434 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -3.91
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4