5-[(2E)-3-phenylprop-2-enoyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 588229
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: c12c(nn(c1CCN(C2)C(=O)/C=C/c1ccccc1)Cc1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)O)/C=C/c1ccccc1
• InChI: InChI=1S/C22H20N4O3/c27-20(10-9-16-6-2-1-3-7-16)25-13-11-19-18(15-25)21(22(28)29)24-26(19)14-17-8-4-5-12-23-17/h1-10,12H,11,13-15H2,(H,28,29)/b10-9+
• InChIKey: GHLCHPAVLXDLCD-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2E)-3-phenylprop-2-enoyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[(2E)-3-phenylprop-2-enoyl]-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-[(2E)-3-phenylprop-2-enoyl]-1-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0840576
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11404465
• LogD (pH = 7.4): -1.1205112
• Log P: 0.89171803
• Molar Refractivity: 120.3067 cm^3
• Polarizability: 40.88863 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -1.73
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5