5-(2-chloro-4-methoxyphenoxymethyl)-N-(1,3-dihydroxypropan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 828559
• Molecular Formular: C15H18ClN3O5
• Molecular Mass: 355.77352
• Monoisotopic Mass: 355.09349837
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1n[nH]c(c1)COc1ccc(cc1Cl)OC)CO
• InChI: InChI=1S/C15H18ClN3O5/c1-23-11-2-3-14(12(16)5-11)24-8-9-4-13(19-18-9)15(22)17-10(6-20)7-21/h2-5,10,20-21H,6-8H2,1H3,(H,17,22)(H,18,19)
• InChIKey: QHDMTNRSDPDOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(1,3-dihydroxypropan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(1,3-dihydroxypropan-2-yl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.105258
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.3502295
• LogD (pH = 7.4): 0.34206742
• Log P: 0.35033593
• Molar Refractivity: 87.8246 cm^3
• Polarizability: 33.42761 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: 0.2
• LOG S: -3.27
• Polar Surface Area: 116.7 Å^2
• Rotatable Bonds: 8