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

• ChemBase ID: 486199
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H25N3O2/c1-12-16(13(2)21-20-12)11-19-17(22)15-7-5-6-14(10-15)8-9-18(3,4)23/h5-7,10,23H,8-9,11H2,1-4H3,(H,19,22)(H,20,21)
• InChIKey: VIHFZFKTPIYZND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.602582
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0673552
• LogD (pH = 7.4): 2.0701468
• Log P: 2.0701826
• Molar Refractivity: 93.3032 cm^3
• Polarizability: 34.673332 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: 2.32
• LOG S: -3.48
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6