4-(1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)benzoic acid

• ChemBase ID: 619310
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c12c(C(=O)N3CC(c4ccc(C(=O)O)cc4)CCC3)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(c(n2)C)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H24N4O3/c1-13-11-14(2)26-20(23-13)19(15(3)24-26)21(27)25-10-4-5-18(12-25)16-6-8-17(9-7-16)22(28)29/h6-9,11,18H,4-5,10,12H2,1-3H3,(H,28,29)
• InChIKey: AYKQUDGMBGKYAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)benzoic acid
• IUPAC Traditional name: 4-(1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)benzoic acid
• Synonyms: 4-{1-[(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.068668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9749189
• LogD (pH = 7.4): -0.6992374
• Log P: 2.4199924
• Molar Refractivity: 120.9429 cm^3
• Polarizability: 40.93541 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: 1.38
• LOG S: -3.24
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 3