1-(4-methoxyphenyl)-2-({3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-imidazole

• ChemBase ID: 669765
• Molecular Formular: C20H25N5OS
• Molecular Mass: 383.5104
• Monoisotopic Mass: 383.17798145
• SMILES: c12c([nH]nc1CCSC)CCN(C2)Cc1n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CC2)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C20H25N5OS/c1-26-16-5-3-15(4-6-16)25-11-9-21-20(25)14-24-10-7-18-17(13-24)19(23-22-18)8-12-27-2/h3-6,9,11H,7-8,10,12-14H2,1-2H3,(H,22,23)
• InChIKey: DTFYDYZVDIEOFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-({3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-imidazole
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-({3-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)imidazole
• Synonyms: 5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-[2-(methylthio)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.720059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2782391
• LogD (pH = 7.4): 2.4581833
• Log P: 2.542661
• Molar Refractivity: 121.6095 cm^3
• Polarizability: 42.91592 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -2.78
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 7