N-(2-cyclohexaneamido-5-methylphenyl)-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 833572
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1([nH]nc(c1)C)C(=O)Nc1c(NC(=O)C2CCCCC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)c1[nH]nc(c1)C)NC(=O)C1CCCCC1
• InChI: InChI=1S/C19H24N4O2/c1-12-8-9-15(20-18(24)14-6-4-3-5-7-14)16(10-12)21-19(25)17-11-13(2)22-23-17/h8-11,14H,3-7H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: SHYRRRFIRWZPBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyclohexaneamido-5-methylphenyl)-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2-cyclohexaneamido-5-methylphenyl)-5-methyl-2H-pyrazole-3-carboxamide
• Synonyms: N-{2-[(cyclohexylcarbonyl)amino]-5-methylphenyl}-3-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.565357
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.285182
• LogD (pH = 7.4): 3.2824335
• Log P: 3.2853198
• Molar Refractivity: 100.8543 cm^3
• Polarizability: 36.643642 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.56
• LOG S: -4.73
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4