2-{[5-(2-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}-N,2-dimethylpropanamide

• ChemBase ID: 617845
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC(C(=O)NC)(C)C
• Canonical SMILES: CNC(=O)C(NC(=O)c1n[nH]c(c1)COc1ccccc1OC)(C)C
• InChI: InChI=1S/C17H22N4O4/c1-17(2,16(23)18-3)19-15(22)12-9-11(20-21-12)10-25-14-8-6-5-7-13(14)24-4/h5-9H,10H2,1-4H3,(H,18,23)(H,19,22)(H,20,21)
• InChIKey: JVMGYSSDBANWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(2-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}-N,2-dimethylpropanamide
• IUPAC Traditional name: 2-{[5-(2-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}-N,2-dimethylpropanamide
• Synonyms: N-[1,1-dimethyl-2-(methylamino)-2-oxoethyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.096883
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.96286666
• LogD (pH = 7.4): 0.9545472
• Log P: 0.9629751
• Molar Refractivity: 92.7757 cm^3
• Polarizability: 35.080658 Å^3
• Polar Surface Area: 105.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.29
• LOG S: -2.79
• Polar Surface Area: 105.34 Å^2
• Rotatable Bonds: 7