N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 691925
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N[C@H](C(C)C)CO
• Canonical SMILES: OC[C@@H](C(C)C)NC(=O)c1n[nH]c(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C17H23N3O4/c1-11(2)16(9-21)18-17(22)15-7-12(19-20-15)10-24-14-6-4-5-13(8-14)23-3/h4-8,11,16,21H,9-10H2,1-3H3,(H,18,22)(H,19,20)/t16-/m0/s1
• InChIKey: QVIBOTVYJMECEK-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.107426
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6805905
• LogD (pH = 7.4): 1.6724687
• Log P: 1.6806965
• Molar Refractivity: 90.4717 cm^3
• Polarizability: 34.46816 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: 0.53
• LOG S: -2.08
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 8