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

• ChemBase ID: 602748
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N[C@H](C(C)C)CO
• Canonical SMILES: OC[C@@H](C(C)C)NC(=O)c1cc([nH]n1)COc1ccccc1
• InChI: InChI=1S/C16H21N3O3/c1-11(2)15(9-20)17-16(21)14-8-12(18-19-14)10-22-13-6-4-3-5-7-13/h3-8,11,15,20H,9-10H2,1-2H3,(H,17,21)(H,18,19)/t15-/m0/s1
• InChIKey: RPQRPBKUEMJDFZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.107426
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8382618
• LogD (pH = 7.4): 1.83014
• Log P: 1.8383677
• Molar Refractivity: 84.0085 cm^3
• Polarizability: 31.931273 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.73
• LOG S: -2.04
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7