1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 403100
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(n(ccn1)C)CN1CC(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nccn1C)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C20H24N6O/c1-25-12-10-21-19(25)14-26-11-2-3-16(13-26)20(27)23-17-6-4-15(5-7-17)18-8-9-22-24-18/h4-10,12,16H,2-3,11,13-14H2,1H3,(H,22,24)(H,23,27)
• InChIKey: PGQHTTFSFHEKPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(1-methylimidazol-2-yl)methyl]-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.103063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11764582
• LogD (pH = 7.4): 1.3500623
• Log P: 1.6277455
• Molar Refractivity: 106.9855 cm^3
• Polarizability: 41.132008 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -3.05
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5