N-(2-hydroxypropyl)-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 635154
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCC(O)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCC(O)C
• InChI: InChI=1S/C15H19N3O4/c1-10(19)8-16-15(20)14-6-11(17-18-14)9-22-13-5-3-4-12(7-13)21-2/h3-7,10,19H,8-9H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: TUBOYJLLEAWYJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxypropyl)-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(2-hydroxypropyl)-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(2-hydroxypropyl)-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.111726
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.79309636
• LogD (pH = 7.4): 0.78505373
• Log P: 0.7932012
• Molar Refractivity: 81.4761 cm^3
• Polarizability: 30.802847 Å^3
• Polar Surface Area: 96.47 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: -0.35
• LOG S: -2.44
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 7