3-cyclohexyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 319968
• Molecular Formular: C17H30N4O
• Molecular Mass: 306.4463
• Monoisotopic Mass: 306.2419616
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)c1c[nH]nc1C1CCCCC1)(C)C)C
• InChI: InChI=1S/C17H30N4O/c1-17(2,12-21(3)4)11-18-16(22)14-10-19-20-15(14)13-8-6-5-7-9-13/h10,13H,5-9,11-12H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: FXKCOPBUYWVPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.342481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.68416786
• LogD (pH = 7.4): 0.73347056
• Log P: 2.423858
• Molar Refractivity: 91.158 cm^3
• Polarizability: 34.63096 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.62
• LOG S: -3.67
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6