4-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]morpholine

• ChemBase ID: 673652
• Molecular Formular: C16H18ClN3O4
• Molecular Mass: 351.78482
• Monoisotopic Mass: 351.09858375
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1CCOCC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H18ClN3O4/c1-22-12-2-3-15(13(17)9-12)24-10-11-8-14(19-18-11)16(21)20-4-6-23-7-5-20/h2-3,8-9H,4-7,10H2,1H3,(H,18,19)
• InChIKey: ZAUWEQSLXGNUKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]morpholine
• IUPAC Traditional name: 4-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]morpholine
• Synonyms: 4-({5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.079247
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6759361
• LogD (pH = 7.4): 1.6750627
• Log P: 1.6759485
• Molar Refractivity: 89.541 cm^3
• Polarizability: 33.93505 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -3.13
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 4