5-(1-benzofuran-2-ylmethyl)-3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 450918
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: c12c([nH]nc1CCSC)CCN(C2)Cc1oc2c(c1)cccc2
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C18H21N3OS/c1-23-9-7-17-15-12-21(8-6-16(15)19-20-17)11-14-10-13-4-2-3-5-18(13)22-14/h2-5,10H,6-9,11-12H2,1H3,(H,19,20)
• InChIKey: WUQKSZPNBCYFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-ylmethyl)-3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(1-benzofuran-2-ylmethyl)-3-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(1-benzofuran-2-ylmethyl)-3-[2-(methylthio)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.720068
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0124066
• LogD (pH = 7.4): 2.6232624
• Log P: 2.943126
• Molar Refractivity: 96.5895 cm^3
• Polarizability: 37.707584 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -3.04
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 5