N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 859471
• Molecular Formular: C16H21N3O5
• Molecular Mass: 335.35504
• Monoisotopic Mass: 335.14812079
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC(CO)(CO)C
• Canonical SMILES: OCC(NC(=O)c1n[nH]c(c1)COc1ccccc1OC)(CO)C
• InChI: InChI=1S/C16H21N3O5/c1-16(9-20,10-21)17-15(22)12-7-11(18-19-12)8-24-14-6-4-3-5-13(14)23-2/h3-7,20-21H,8-10H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: OHWSRTHACVIRMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101629
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.026760628
• LogD (pH = 7.4): 0.01853073
• Log P: 0.026867917
• Molar Refractivity: 87.658 cm^3
• Polarizability: 33.2969 Å^3
• Polar Surface Area: 116.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.37
• LOG S: -2.64
• Polar Surface Area: 116.7 Å^2
• Rotatable Bonds: 8