4-({4-phenyl-5-[5-(1H-pyrazol-5-yl)furan-2-yl]-1H-imidazol-1-yl}methyl)piperidine

• ChemBase ID: 457718
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(n(cnc1c1ccccc1)CC1CCNCC1)c1oc(c2[nH]ncc2)cc1
• Canonical SMILES: N1CCC(CC1)Cn1cnc(c1c1ccc(o1)c1ccn[nH]1)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-2-4-17(5-3-1)21-22(20-7-6-19(28-20)18-10-13-25-26-18)27(15-24-21)14-16-8-11-23-12-9-16/h1-7,10,13,15-16,23H,8-9,11-12,14H2,(H,25,26)
• InChIKey: FKAMJHMMRBBDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-phenyl-5-[5-(1H-pyrazol-5-yl)furan-2-yl]-1H-imidazol-1-yl}methyl)piperidine
• IUPAC Traditional name: 4-({4-phenyl-5-[5-(2H-pyrazol-3-yl)furan-2-yl]imidazol-1-yl}methyl)piperidine
• Synonyms: 4-({4-phenyl-5-[5-(1H-pyrazol-5-yl)-2-furyl]-1H-imidazol-1-yl}methyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.982151
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6458678
• LogD (pH = 7.4): -0.13190264
• Log P: 1.9373075
• Molar Refractivity: 109.6313 cm^3
• Polarizability: 45.557583 Å^3
• Polar Surface Area: 71.67 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: 3.61
• LOG S: -4.0
• Polar Surface Area: 71.67 Å^2
• Rotatable Bonds: 5