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

• ChemBase ID: 401562
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)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)C(=O)C
• InChI: InChI=1S/C18H23N3O4/c1-11(2)17(9-22)19-18(24)16-8-14(20-21-16)10-25-15-6-4-5-13(7-15)12(3)23/h4-8,11,17,22H,9-10H2,1-3H3,(H,19,24)(H,20,21)/t17-/m0/s1
• InChIKey: PHNDFSVYVSWNHI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.107426
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3959093
• LogD (pH = 7.4): 1.3877875
• Log P: 1.3960152
• Molar Refractivity: 94.4113 cm^3
• Polarizability: 35.684307 Å^3
• Polar Surface Area: 104.31 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: 0.44
• LOG S: -2.09
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 8