4-{[5-(3-cyclohexyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrimidine

• ChemBase ID: 369560
• Molecular Formular: C23H24N6
• Molecular Mass: 384.47686
• Monoisotopic Mass: 384.2062448
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2ncncc2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1c1n(cnc1c1ccccc1)Cc1ccncn1
• InChI: InChI=1S/C23H24N6/c1-3-7-17(8-4-1)21-20(13-27-28-21)23-22(18-9-5-2-6-10-18)26-16-29(23)14-19-11-12-24-15-25-19/h2,5-6,9-13,15-17H,1,3-4,7-8,14H2,(H,27,28)
• InChIKey: NUEMJXUDSIMYRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(3-cyclohexyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 4-{[5-(3-cyclohexyl-1H-pyrazol-4-yl)-4-phenylimidazol-1-yl]methyl}pyrimidine
• Synonyms: 4-{[5-(3-cyclohexyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.72965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9912508
• LogD (pH = 7.4): 4.108474
• Log P: 4.110245
• Molar Refractivity: 113.9232 cm^3
• Polarizability: 45.722183 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -4.78
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5