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

• ChemBase ID: 690198
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(c(n(nc1)C)C)CNC(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1cnn(c1C)C
• InChI: InChI=1S/C18H25N3O2/c1-13-16(12-20-21(13)4)11-19-17(22)15-7-5-14(6-8-15)9-10-18(2,3)23/h5-8,12,23H,9-11H2,1-4H3,(H,19,22)
• InChIKey: DIVDGDJRMDNCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9027605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0622487
• LogD (pH = 7.4): 2.0624855
• Log P: 2.0624886
• Molar Refractivity: 103.9277 cm^3
• Polarizability: 34.672802 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