N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 545203
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)Nc1cccc(c1C)C(=O)NC(C)(C)C)CC(C)C
• InChI: InChI=1S/C22H32N4O2/c1-8-26-19(13-16(25-26)12-14(2)3)21(28)23-18-11-9-10-17(15(18)4)20(27)24-22(5,6)7/h9-11,13-14H,8,12H2,1-7H3,(H,23,28)(H,24,27)
• InChIKey: FFGQBTZZKFTMRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: N-{3-[(tert-butylamino)carbonyl]-2-methylphenyl}-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.11213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9749417
• LogD (pH = 7.4): 3.9749894
• Log P: 3.9749908
• Molar Refractivity: 126.3109 cm^3
• Polarizability: 42.604355 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.14
• LOG S: -4.68
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7