3-propyl-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-3-carboxylic acid

• ChemBase ID: 758940
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c12c(C(=O)N3CC(C(=O)O)(CCC3)CCC)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1c(C)nn2c1nc(C)cc2C)C(=O)O
• InChI: InChI=1S/C19H26N4O3/c1-5-7-19(18(25)26)8-6-9-22(11-19)17(24)15-14(4)21-23-13(3)10-12(2)20-16(15)23/h10H,5-9,11H2,1-4H3,(H,25,26)
• InChIKey: WXLXMXSXHMMIDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.750122
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33196273
• LogD (pH = 7.4): -1.1993686
• Log P: 2.0874364
• Molar Refractivity: 108.909 cm^3
• Polarizability: 36.921394 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -2.49
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 4