N-(3-hydroxy-2,2-dimethylpropyl)-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 848680
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1n[nH]c(c1)COc1cccc(c1)OC)(C)C
• InChI: InChI=1S/C17H23N3O4/c1-17(2,11-21)10-18-16(22)15-7-12(19-20-15)9-24-14-6-4-5-13(8-14)23-3/h4-8,21H,9-11H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: IYFKJRVPKBKYNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.113757
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4081566
• LogD (pH = 7.4): 1.4001513
• Log P: 1.4082611
• Molar Refractivity: 90.682 cm^3
• Polarizability: 34.468163 Å^3
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.08
• LOG S: -3.01
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 8