2-[5-(3-cyclohexyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]acetamide

• ChemBase ID: 782339
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(c2n(cnc2c2ccccc2)CC(=O)N)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: NC(=O)Cn1cnc(c1c1c[nH]nc1C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c21-17(26)12-25-13-22-19(15-9-5-2-6-10-15)20(25)16-11-23-24-18(16)14-7-3-1-4-8-14/h2,5-6,9-11,13-14H,1,3-4,7-8,12H2,(H2,21,26)(H,23,24)
• InChIKey: IBCBHTWHCCZFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-cyclohexyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]acetamide
• IUPAC Traditional name: 2-[5-(3-cyclohexyl-1H-pyrazol-4-yl)-4-phenylimidazol-1-yl]acetamide
• Synonyms: 2-[5-(3-cyclohexyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.704786
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7846143
• LogD (pH = 7.4): 2.8971617
• Log P: 2.8988512
• Molar Refractivity: 101.0753 cm^3
• Polarizability: 41.01688 Å^3
• Polar Surface Area: 89.59 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: 2.59
• LOG S: -3.96
• Polar Surface Area: 89.59 Å^2
• Rotatable Bonds: 5