5-[(3E)-pent-3-enoyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 842854
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c12c(nn(c1CCN(C2)C(=O)C/C=C/C)CCCc1ccccc1)C(=O)O
• Canonical SMILES: C/C=C/CC(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H25N3O3/c1-2-3-11-19(25)23-14-12-18-17(15-23)20(21(26)27)22-24(18)13-7-10-16-8-5-4-6-9-16/h2-6,8-9H,7,10-15H2,1H3,(H,26,27)/b3-2+
• InChIKey: SNEYSDLQUGWGOK-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3E)-pent-3-enoyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[(3E)-pent-3-enoyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-[(3E)-pent-3-enoyl]-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1322234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68825233
• LogD (pH = 7.4): -0.42723817
• Log P: 3.0294728
• Molar Refractivity: 116.8711 cm^3
• Polarizability: 39.408607 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.47
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7