1-(4-phenyl-1H-imidazole-5-carbonyl)-3-(1H-pyrazol-5-yl)piperidine

• ChemBase ID: 371218
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(C(=O)N2CC(c3[nH]ncc3)CCC2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]cnc1c1ccccc1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C18H19N5O/c24-18(17-16(19-12-20-17)13-5-2-1-3-6-13)23-10-4-7-14(11-23)15-8-9-21-22-15/h1-3,5-6,8-9,12,14H,4,7,10-11H2,(H,19,20)(H,21,22)
• InChIKey: KZZFAFRMOLLOAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenyl-1H-imidazole-5-carbonyl)-3-(1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-(5-phenyl-3H-imidazole-4-carbonyl)-3-(2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[(4-phenyl-1H-imidazol-5-yl)carbonyl]-3-(1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5414226
• LogD (pH = 7.4): 1.5637971
• Log P: 1.5648223
• Molar Refractivity: 92.855 cm^3
• Polarizability: 35.815586 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.05
• LOG S: -3.29
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3