5-[2-(methylsulfanyl)benzoyl]-3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 541733
• Molecular Formular: C21H21N3O2S
• Molecular Mass: 379.47534
• Monoisotopic Mass: 379.13544793
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(SC)cccc2)C1)COc1ccccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCc2c(C1)c(COc1ccccc1)n[nH]2
• InChI: InChI=1S/C21H21N3O2S/c1-27-20-10-6-5-9-16(20)21(25)24-12-11-18-17(13-24)19(23-22-18)14-26-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,22,23)
• InChIKey: AUNPMEWOLPOZER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(methylsulfanyl)benzoyl]-3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-[2-(methylsulfanyl)benzoyl]-3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-[2-(methylthio)benzoyl]-3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3075578
• LogD (pH = 7.4): 3.3075678
• Log P: 3.3075745
• Molar Refractivity: 109.8398 cm^3
• Polarizability: 41.349262 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -4.78
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5