N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 856912
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NCCc1nc(c[nH]1)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C17H19N5O/c1-11-3-5-13(6-4-11)14-9-15(22-21-14)17(23)18-8-7-16-19-10-12(2)20-16/h3-6,9-10H,7-8H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)
• InChIKey: BTXPHZQTAWMGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.100591
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.009425
• LogD (pH = 7.4): 1.8186712
• Log P: 1.8657968
• Molar Refractivity: 89.5887 cm^3
• Polarizability: 34.539696 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.98
• LOG S: -2.29
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5