2-(3-cyclopropyl-5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-1H-1,2,4-triazol-1-yl)benzoic acid

• ChemBase ID: 477019
• Molecular Formular: C20H18N6O2
• Molecular Mass: 374.39592
• Monoisotopic Mass: 374.14912385
• SMILES: c1(n(nc(n1)C1CC1)c1c(C(=O)O)cccc1)c1nn2c(c1)nc(cc2C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)c1nc(nn1c1ccccc1C(=O)O)C1CC1
• InChI: InChI=1S/C20H18N6O2/c1-11-9-12(2)25-17(21-11)10-15(23-25)19-22-18(13-7-8-13)24-26(19)16-6-4-3-5-14(16)20(27)28/h3-6,9-10,13H,7-8H2,1-2H3,(H,27,28)
• InChIKey: IGIMLFKGTOZUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyclopropyl-5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-1H-1,2,4-triazol-1-yl)benzoic acid
• IUPAC Traditional name: 2-(3-cyclopropyl-5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-1,2,4-triazol-1-yl)benzoic acid
• Synonyms: 2-[3-cyclopropyl-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-1H-1,2,4-triazol-1-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9314883
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5441875
• LogD (pH = 7.4): 0.22728324
• Log P: 3.6912777
• Molar Refractivity: 125.06 cm^3
• Polarizability: 39.444874 Å^3
• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.69
• LOG S: -4.23
• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 4