1-(cyclopropylmethyl)-5-[(5-acetamidothiophen-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 423872
• Molecular Formular: C22H26N6O2S2
• Molecular Mass: 470.61084
• Monoisotopic Mass: 470.1558661
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(NC(=O)C)cc1)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1
• InChI: InChI=1S/C22H26N6O2S2/c1-14(29)25-19-5-4-16(32-19)12-27-8-6-18-17(13-27)21(26-28(18)11-15-2-3-15)22(30)24-10-20-23-7-9-31-20/h4-5,7,9,15H,2-3,6,8,10-13H2,1H3,(H,24,30)(H,25,29)
• InChIKey: RUOLFDXKRSNZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-[(5-acetamidothiophen-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-[(5-acetamidothiophen-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-{[5-(acetylamino)-2-thienyl]methyl}-1-(cyclopropylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.174715
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6472763
• LogD (pH = 7.4): 1.7429334
• Log P: 1.8119279
• Molar Refractivity: 137.0201 cm^3
• Polarizability: 47.04717 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.56
• LOG S: -5.59
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 8