N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 847114
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1([nH]nc(c1)CCC)C(=O)N[C@@H](COCc1ccccc1)CO
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N[C@@H](COCc1ccccc1)CO
• InChI: InChI=1S/C17H23N3O3/c1-2-6-14-9-16(20-19-14)17(22)18-15(10-21)12-23-11-13-7-4-3-5-8-13/h3-5,7-9,15,21H,2,6,10-12H2,1H3,(H,18,22)(H,19,20)/t15-/m1/s1
• InChIKey: WYMILHMCVMYUBE-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[(1R)-2-(benzyloxy)-1-(hydroxymethyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.790483
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5952377
• LogD (pH = 7.4): 1.5936626
• Log P: 1.5953846
• Molar Refractivity: 89.036 cm^3
• Polarizability: 33.701984 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.74
• LOG S: -3.86
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 9