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

• ChemBase ID: 611314
• Molecular Formular: C15H19N3O5
• Molecular Mass: 321.32846
• Monoisotopic Mass: 321.13247072
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1n[nH]c(c1)COc1ccccc1OC)CO
• InChI: InChI=1S/C15H19N3O5/c1-22-13-4-2-3-5-14(13)23-9-10-6-12(18-17-10)15(21)16-11(7-19)8-20/h2-6,11,19-20H,7-9H2,1H3,(H,16,21)(H,17,18)
• InChIKey: PPZQHDFTOXGSMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.105237
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.25381517
• LogD (pH = 7.4): -0.26197764
• Log P: -0.25370875
• Molar Refractivity: 83.0198 cm^3
• Polarizability: 31.469158 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: -0.72
• LOG S: -2.24
• Polar Surface Area: 116.7 Å^2
• Rotatable Bonds: 8