4-(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)benzoic acid

• ChemBase ID: 486641
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c12c(C(=O)N3CC(c4ccc(C(=O)O)cc4)CCC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H22N4O3/c1-13-10-14(2)25-19(23-13)18(11-22-25)20(26)24-9-3-4-17(12-24)15-5-7-16(8-6-15)21(27)28/h5-8,10-11,17H,3-4,9,12H2,1-2H3,(H,27,28)
• InChIKey: PAGDXTKYIFLJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)benzoic acid
• IUPAC Traditional name: 4-(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)benzoic acid
• Synonyms: 4-{1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0673847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8435934
• LogD (pH = 7.4): -0.8306087
• Log P: 2.2886224
• Molar Refractivity: 116.3514 cm^3
• Polarizability: 39.177498 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.92
• LOG S: -2.75
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 3