2-{4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamido]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid

• ChemBase ID: 706896
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: n1(nc(c(c1C)NC(=O)c1ccc(C#CC(O)(C)C)cc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)c1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C19H21N3O4/c1-12-17(13(2)22(21-12)11-16(23)24)20-18(25)15-7-5-14(6-8-15)9-10-19(3,4)26/h5-8,26H,11H2,1-4H3,(H,20,25)(H,23,24)
• InChIKey: HMBISSCWXPBETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamido]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid
• IUPAC Traditional name: {4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamido]-3,5-dimethylpyrazol-1-yl}acetic acid
• Synonyms: (4-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.479164
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4380373
• LogD (pH = 7.4): -1.7112154
• Log P: 1.3571012
• Molar Refractivity: 107.8255 cm^3
• Polarizability: 36.22563 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.47
• LOG S: -2.7
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6