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

• ChemBase ID: 817421
• Molecular Formular: C15H23N5O2S2
• Molecular Mass: 369.50542
• Monoisotopic Mass: 369.129317
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1Cc2c([nH]nc2CCSC)CC1
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CC2)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C15H23N5O2S2/c1-10-15(11(2)19(3)18-10)24(21,22)20-7-5-13-12(9-20)14(17-16-13)6-8-23-4/h5-9H2,1-4H3,(H,16,17)
• InChIKey: BRMFYNMFSHNQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73416734
• LogD (pH = 7.4): 0.73477125
• Log P: 0.734779
• Molar Refractivity: 109.9241 cm^3
• Polarizability: 37.46038 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: 0.72
• LOG S: -2.5
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4