N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 323138
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H29N3O2/c1-6-23-15(3)18(14(2)22-23)13-21-19(24)17-9-7-8-16(12-17)10-11-20(4,5)25/h7-9,12,25H,6,10-11,13H2,1-5H3,(H,21,24)
• InChIKey: OLFJOQPHOLBUBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.794751
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5487216
• LogD (pH = 7.4): 2.550642
• Log P: 2.5506666
• Molar Refractivity: 113.2678 cm^3
• Polarizability: 38.27439 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: 2.7
• LOG S: -4.01
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7