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

• ChemBase ID: 508905
• Molecular Formular: C22H21N7O2S2
• Molecular Mass: 479.57784
• Monoisotopic Mass: 479.11981495
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nns1)C)C2)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1snnc1C)Cc1ccccc1)NCc1nccs1
• InChI: InChI=1S/C22H21N7O2S2/c1-14-20(33-27-25-14)22(31)28-9-7-17-16(13-28)19(21(30)24-11-18-23-8-10-32-18)26-29(17)12-15-5-3-2-4-6-15/h2-6,8,10H,7,9,11-13H2,1H3,(H,24,30)
• InChIKey: ZNTBFHVKBJQMRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.692024
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6481823
• LogD (pH = 7.4): 1.6483762
• Log P: 1.648379
• Molar Refractivity: 137.7806 cm^3
• Polarizability: 46.59408 Å^3
• Polar Surface Area: 105.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.01
• LOG S: -6.04
• Polar Surface Area: 105.9 Å^2
• Rotatable Bonds: 6