3-(methylsulfanyl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase ID: 619179
• Molecular Formular: C13H17N5OS
• Molecular Mass: 291.37198
• Monoisotopic Mass: 291.11538119
• SMILES: c1(nc2c([nH]1)CCN(C(=O)CCSC)C2)c1c[nH]nc1
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C13H17N5OS/c1-20-5-3-12(19)18-4-2-10-11(8-18)17-13(16-10)9-6-14-15-7-9/h6-7H,2-5,8H2,1H3,(H,14,15)(H,16,17)
• InChIKey: NYHLYUYNOZCFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC Traditional name: 3-(methylsulfanyl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• Synonyms: 5-[3-(methylthio)propanoyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.113623
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11312788
• LogD (pH = 7.4): 0.22116767
• Log P: 0.22282448
• Molar Refractivity: 90.4722 cm^3
• Polarizability: 30.6598 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.66
• LOG S: -1.89
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4