5-[3-(5-methylfuran-2-yl)butyl]-3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 381693
• Molecular Formular: C18H27N3OS
• Molecular Mass: 333.49148
• Monoisotopic Mass: 333.1874835
• SMILES: c12c([nH]nc1CCSC)CCN(C2)CCC(c1oc(cc1)C)C
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CCC(c1ccc(o1)C)C)CC2
• InChI: InChI=1S/C18H27N3OS/c1-13(18-5-4-14(2)22-18)6-9-21-10-7-16-15(12-21)17(20-19-16)8-11-23-3/h4-5,13H,6-12H2,1-3H3,(H,19,20)
• InChIKey: LWGUCOZDFPOMRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(5-methylfuran-2-yl)butyl]-3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-[3-(5-methylfuran-2-yl)butyl]-3-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-[3-(5-methyl-2-furyl)butyl]-3-[2-(methylthio)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.720263
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36404926
• LogD (pH = 7.4): 2.137549
• Log P: 3.0661044
• Molar Refractivity: 99.3931 cm^3
• Polarizability: 37.39161 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -3.27
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 7