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

• ChemBase ID: 694518
• Molecular Formular: C22H20N6O2S2
• Molecular Mass: 464.5632
• Monoisotopic Mass: 464.10891591
• SMILES: c12c(nn(c1CCN(C(=O)c1ncsc1)C2)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1)c1ncsc1
• InChI: InChI=1S/C22H20N6O2S2/c29-21(24-10-19-23-7-9-32-19)20-16-12-27(22(30)17-13-31-14-25-17)8-6-18(16)28(26-20)11-15-4-2-1-3-5-15/h1-5,7,9,13-14H,6,8,10-12H2,(H,24,29)
• InChIKey: RMWBOJGYBNTFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.692021
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8402779
• LogD (pH = 7.4): 1.8404722
• Log P: 1.8404748
• Molar Refractivity: 133.9434 cm^3
• Polarizability: 45.645874 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.29
• LOG S: -6.09
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6