N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 532237
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N[C@H]([C@H](c1ccccc1)O)CO
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N[C@H]([C@H](c1ccccc1)O)CO)C
• InChI: InChI=1S/C17H23N3O3/c1-3-7-13-10-15(20(2)19-13)17(23)18-14(11-21)16(22)12-8-5-4-6-9-12/h4-6,8-10,14,16,21-22H,3,7,11H2,1-2H3,(H,18,23)/t14-,16-/m0/s1
• InChIKey: AVFAXSVLBUXJLO-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methyl-5-propylpyrazole-3-carboxamide
• Synonyms: N-[(1S,2S)-2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.686655
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1356096
• LogD (pH = 7.4): 1.1356999
• Log P: 1.1357013
• Molar Refractivity: 99.171 cm^3
• Polarizability: 33.551098 Å^3
• Polar Surface Area: 87.38 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: 1.39
• LOG S: -2.7
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 7