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

• ChemBase ID: 416486
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c12c(C(=O)N3CC(c4cc(C(=O)O)ccc4)CCC3)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(c(n2)C)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H24N4O3/c1-13-10-14(2)26-20(23-13)19(15(3)24-26)21(27)25-9-5-8-18(12-25)16-6-4-7-17(11-16)22(28)29/h4,6-7,10-11,18H,5,8-9,12H2,1-3H3,(H,28,29)
• InChIKey: IRWWQXUGWGNYKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.042459
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.94974715
• LogD (pH = 7.4): -0.71511185
• Log P: 2.4199924
• Molar Refractivity: 120.9429 cm^3
• Polarizability: 40.935448 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