N-(2-hydroxy-2-phenylethyl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 445704
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C15H19N3O2/c1-2-6-12-9-13(18-17-12)15(20)16-10-14(19)11-7-4-3-5-8-11/h3-5,7-9,14,19H,2,6,10H2,1H3,(H,16,20)(H,17,18)
• InChIKey: AVTZYNRQXKMUBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-2-phenylethyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2-hydroxy-2-phenylethyl)-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-hydroxy-2-phenylethyl)-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.795866
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6422124
• LogD (pH = 7.4): 1.6406592
• Log P: 1.6423601
• Molar Refractivity: 77.9925 cm^3
• Polarizability: 29.316877 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.12
• LOG S: -2.15
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6