N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-(4-methyl-3-phenyl-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 729539
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)Cn1nc(c(c1)C)c1ccccc1
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCCC1)C)Cn1cc(c(n1)c1ccccc1)C
• InChI: InChI=1S/C22H27N5O/c1-16-14-26(25-22(16)18-9-5-3-6-10-18)15-21(28)23-20-13-17(2)24-27(20)19-11-7-4-8-12-19/h3,5-6,9-10,13-14,19H,4,7-8,11-12,15H2,1-2H3,(H,23,28)
• InChIKey: UGXSWRKYLAQQHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-(4-methyl-3-phenyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(4-methyl-3-phenylpyrazol-1-yl)acetamide
• Synonyms: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-(4-methyl-3-phenyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 4.11
• LOG S: -5.46
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 4.307
• LogD (pH = 7.4): 4.3076706
• Log P: 4.30768
• Molar Refractivity: 132.8911 cm^3
• Polarizability: 43.14152 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.021296
• H Acceptors: 3
• H Donor: 1