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

• ChemBase ID: 737962
• Molecular Formular: C14H21N5O2S2
• Molecular Mass: 355.47884
• Monoisotopic Mass: 355.11366694
• SMILES: c1(S(=O)(=O)N2Cc3c([nH]nc3CCSC)CC2)nc(n(c1)C)C
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CC2)S(=O)(=O)c1cn(c(n1)C)C
• InChI: InChI=1S/C14H21N5O2S2/c1-10-15-14(9-18(10)2)23(20,21)19-6-4-12-11(8-19)13(17-16-12)5-7-22-3/h9H,4-8H2,1-3H3,(H,16,17)
• InChIKey: UQKLLCCWAWYRRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.795088
• LogD (pH = 7.4): 0.7986699
• Log P: 0.7987158
• Molar Refractivity: 93.8852 cm^3
• Polarizability: 35.716003 Å^3
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.01
• LOG S: -3.1
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4