methyl 2-{[5-(2-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}-2-methylpropanoate

• ChemBase ID: 822669
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC(C(=O)OC)(C)C
• Canonical SMILES: COC(=O)C(NC(=O)c1n[nH]c(c1)COc1ccccc1OC)(C)C
• InChI: InChI=1S/C17H21N3O5/c1-17(2,16(22)24-4)18-15(21)12-9-11(19-20-12)10-25-14-8-6-5-7-13(14)23-3/h5-9H,10H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: USAYOSMVZDVMGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[5-(2-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}-2-methylpropanoate
• IUPAC Traditional name: methyl 2-{[5-(2-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}-2-methylpropanoate
• Synonyms: methyl 2-[({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)amino]-2-methylpropanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.095763
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.692027
• LogD (pH = 7.4): 1.6836863
• Log P: 1.6921357
• Molar Refractivity: 90.8259 cm^3
• Polarizability: 34.65579 Å^3
• Polar Surface Area: 102.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.48
• LOG S: -2.14
• Polar Surface Area: 102.54 Å^2
• Rotatable Bonds: 8