N-[3-(4-hydroxyphenyl)propyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 675135
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCCc1ccc(cc1)O
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCCc1ccc(cc1)O
• InChI: InChI=1S/C17H23N3O2/c1-3-11-20-13(2)16(12-19-20)17(22)18-10-4-5-14-6-8-15(21)9-7-14/h6-9,12,21H,3-5,10-11H2,1-2H3,(H,18,22)
• InChIKey: BWLMTQPQXBCQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-hydroxyphenyl)propyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(4-hydroxyphenyl)propyl]-5-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-[3-(4-hydroxyphenyl)propyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7083645
• LogD (pH = 7.4): 2.7050784
• Log P: 2.7084515
• Molar Refractivity: 99.3083 cm^3
• Polarizability: 32.90454 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -3.07
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7