1-(pyridin-2-ylmethyl)-5-[2-(thiophen-2-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 706078
• Molecular Formular: C19H18N4O3S
• Molecular Mass: 382.43622
• Monoisotopic Mass: 382.10996146
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1sccc1)Cc1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)O)Cc1cccs1
• InChI: InChI=1S/C19H18N4O3S/c24-17(10-14-5-3-9-27-14)22-8-6-16-15(12-22)18(19(25)26)21-23(16)11-13-4-1-2-7-20-13/h1-5,7,9H,6,8,10-12H2,(H,25,26)
• InChIKey: XBFUFMLHOUXWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.083956
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.49816078
• LogD (pH = 7.4): -1.7327207
• Log P: 0.27952534
• Molar Refractivity: 111.5023 cm^3
• Polarizability: 37.928177 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: 0.57
• LOG S: -1.18
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5