1-methyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine-2-carboxylic acid

• ChemBase ID: 675439
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: c1(C(=O)N2CC(N(CC2)C)C(=O)O)c2n(nc1)CCCC2
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C14H20N4O3/c1-16-6-7-17(9-12(16)14(20)21)13(19)10-8-15-18-5-3-2-4-11(10)18/h8,12H,2-7,9H2,1H3,(H,20,21)
• InChIKey: WJEWCVFOHNHNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine-2-carboxylic acid
• Synonyms: 1-methyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.6802896
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7562222
• LogD (pH = 7.4): -3.0176015
• Log P: -2.752525
• Molar Refractivity: 88.2563 cm^3
• Polarizability: 28.899942 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.51
• LOG S: -4.28
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2