5-(2-chloro-4-methoxyphenoxymethyl)-3-(2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrazole

• ChemBase ID: 747048
• Molecular Formular: C16H16ClN3O3
• Molecular Mass: 333.76954
• Monoisotopic Mass: 333.08801907
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1CC=CC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N1CC=CC1
• InChI: InChI=1S/C16H16ClN3O3/c1-22-12-4-5-15(13(17)9-12)23-10-11-8-14(19-18-11)16(21)20-6-2-3-7-20/h2-5,8-9H,6-7,10H2,1H3,(H,18,19)
• InChIKey: PIWBWSBQTQUBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-methoxyphenoxymethyl)-3-(2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2-chloro-4-methoxyphenoxymethyl)-5-(2,5-dihydropyrrole-1-carbonyl)-2H-pyrazole
• Synonyms: 5-[(2-chloro-4-methoxyphenoxy)methyl]-3-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.073734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.250127
• LogD (pH = 7.4): 2.2492425
• Log P: 2.2501397
• Molar Refractivity: 88.8161 cm^3
• Polarizability: 32.950638 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -2.4
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5