1-methyl-N-[1-(methylcarbamoyl)cyclohexyl]-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 568810
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)NC1(C(=O)NC)CCCCC1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-20-18(25)19(11-7-4-8-12-19)21-17(24)16-13-15(22-23(16)2)14-9-5-3-6-10-14/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: NZVFZEJYPNPDPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[1-(methylcarbamoyl)cyclohexyl]-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-[1-(methylcarbamoyl)cyclohexyl]-5-phenylpyrazole-3-carboxamide
• Synonyms: 1-methyl-N-{1-[(methylamino)carbonyl]cyclohexyl}-3-phenyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3506193
• LogD (pH = 7.4): 2.3506334
• Log P: 2.3506334
• Molar Refractivity: 107.4357 cm^3
• Polarizability: 37.89578 Å^3
• Polar Surface Area: 76.02 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: 0.93
• LOG S: -2.48
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4