N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazole-2-carboxamide

• ChemBase ID: 491620
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC(=O)c1ncc[nH]1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)c1ncc[nH]1
• InChI: InChI=1S/C15H15N5O2/c1-22-12-4-2-10(3-5-12)13-11(9-19-20-13)8-18-15(21)14-16-6-7-17-14/h2-7,9H,8H2,1H3,(H,16,17)(H,18,21)(H,19,20)
• InChIKey: OZPOXRKPQYUNSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazole-2-carboxamide
• Synonyms: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.86038
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2081602
• LogD (pH = 7.4): 1.2092193
• Log P: 1.2106986
• Molar Refractivity: 81.9925 cm^3
• Polarizability: 31.688772 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.96
• LOG S: -2.19
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 5