N-[2-(2,4-dimethylphenyl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 670381
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)CCNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C18H25N3O/c1-12(2)16-11-17(21(5)20-16)18(22)19-9-8-15-7-6-13(3)10-14(15)4/h6-7,10-12H,8-9H2,1-5H3,(H,19,22)
• InChIKey: LETMBKGUNKKMRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-dimethylphenyl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2,4-dimethylphenyl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• Synonyms: N-[2-(2,4-dimethylphenyl)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.429469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.810216
• LogD (pH = 7.4): 3.8102918
• Log P: 3.8102927
• Molar Refractivity: 102.0569 cm^3
• Polarizability: 33.986504 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.88
• LOG S: -3.84
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5