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

• ChemBase ID: 421261
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(c(nn(c1)C)C)CNC(=O)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: Cn1nc(c(c1)CNC(=O)c1cccc(c1)C#CC(O)(C)C)C
• InChI: InChI=1S/C18H21N3O2/c1-13-16(12-21(4)20-13)11-19-17(22)15-7-5-6-14(10-15)8-9-18(2,3)23/h5-7,10,12,23H,11H2,1-4H3,(H,19,22)
• InChIKey: MQAXEOAGCYKUBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.659545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7342033
• LogD (pH = 7.4): 1.7349023
• Log P: 1.7349114
• Molar Refractivity: 99.6454 cm^3
• Polarizability: 33.642784 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -5.72
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5