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

• ChemBase ID: 552913
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: n1(c(cc(n1)C)CNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-13-11-16(21(4)20-13)12-19-17(22)15-7-5-14(6-8-15)9-10-18(2,3)23/h5-8,11,23H,9-10,12H2,1-4H3,(H,19,22)
• InChIKey: KWPRGMXHTJSINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.971638
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9134505
• LogD (pH = 7.4): 1.9142877
• Log P: 1.9142984
• Molar Refractivity: 103.247 cm^3
• Polarizability: 34.672005 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.71
• LOG S: -2.96
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6