2-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazol-3-yl]-N-methylformamido}-N-methylacetamide

• ChemBase ID: 450077
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(C(=O)c1n[nH]c(c1)COc1ccccc1OC)C
• InChI: InChI=1S/C16H20N4O4/c1-17-15(21)9-20(2)16(22)12-8-11(18-19-12)10-24-14-7-5-4-6-13(14)23-3/h4-8H,9-10H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: HWBHMTBUKDHVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.077981
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18510862
• LogD (pH = 7.4): 0.18423265
• Log P: 0.18512103
• Molar Refractivity: 88.4652 cm^3
• Polarizability: 33.24967 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.4
• LOG S: -1.74
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 7