N-(3-methyl-1-oxo-1-{3-[(phenylsulfanyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-2-yl)acetamide

• ChemBase ID: 680109
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: c12c(n[nH]c2CCN(C(=O)C(NC(=O)C)C(C)C)C1)CSc1ccccc1
• Canonical SMILES: CC(=O)NC(C(=O)N1CCc2c(C1)c(n[nH]2)CSc1ccccc1)C(C)C
• InChI: InChI=1S/C20H26N4O2S/c1-13(2)19(21-14(3)25)20(26)24-10-9-17-16(11-24)18(23-22-17)12-27-15-7-5-4-6-8-15/h4-8,13,19H,9-12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: OERJAGBVHKRMEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methyl-1-oxo-1-{3-[(phenylsulfanyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-2-yl)acetamide
• IUPAC Traditional name: N-(3-methyl-1-oxo-1-{3-[(phenylsulfanyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-2-yl)acetamide
• Synonyms: N-[2-methyl-1-({3-[(phenylthio)methyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}carbonyl)propyl]acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.133375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6506826
• LogD (pH = 7.4): 1.6507057
• Log P: 1.6507136
• Molar Refractivity: 109.1467 cm^3
• Polarizability: 41.716526 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.59
• LOG S: -3.38
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6