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

• ChemBase ID: 718343
• Molecular Formular: C22H22N6OS2
• Molecular Mass: 450.57968
• Monoisotopic Mass: 450.12965135
• SMILES: c12c(nn(c1CCN(C2)Cc1nccs1)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1nccs1)Cc1ccccc1)NCc1nccs1
• InChI: InChI=1S/C22H22N6OS2/c29-22(25-12-19-23-7-10-30-19)21-17-14-27(15-20-24-8-11-31-20)9-6-18(17)28(26-21)13-16-4-2-1-3-5-16/h1-5,7-8,10-11H,6,9,12-15H2,(H,25,29)
• InChIKey: SOVBUBAQVIJFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.801729
• LogD (pH = 7.4): 2.1639225
• Log P: 2.1711953
• Molar Refractivity: 133.3133 cm^3
• Polarizability: 46.029545 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.85
• LOG S: -5.18
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7