1-benzyl-N-(1,3-thiazol-2-ylmethyl)-5-(thiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 594441
• Molecular Formular: C23H21N5O2S2
• Molecular Mass: 463.57514
• Monoisotopic Mass: 463.11366694
• SMILES: c12c(nn(c1CCN(C(=O)c1cscc1)C2)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cscc1)Cc1ccccc1)NCc1nccs1
• InChI: InChI=1S/C23H21N5O2S2/c29-22(25-12-20-24-8-11-32-20)21-18-14-27(23(30)17-7-10-31-15-17)9-6-19(18)28(26-21)13-16-4-2-1-3-5-16/h1-5,7-8,10-11,15H,6,9,12-14H2,(H,25,29)
• InChIKey: XDHQJMOXXHUQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-(1,3-thiazol-2-ylmethyl)-5-(thiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-benzyl-N-(1,3-thiazol-2-ylmethyl)-5-(thiophene-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-benzyl-N-(1,3-thiazol-2-ylmethyl)-5-(3-thienylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.692028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5760772
• LogD (pH = 7.4): 2.576271
• Log P: 2.5762737
• Molar Refractivity: 136.2128 cm^3
• Polarizability: 46.484203 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -6.61
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6