5-(1-benzofuran-2-sulfonyl)-3-propyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 474120
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: S(=O)(=O)(c1oc2c(c1)cccc2)N1Cc2c([nH]nc2CCC)CC1
• Canonical SMILES: CCCc1n[nH]c2c1CN(CC2)S(=O)(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C17H19N3O3S/c1-2-5-14-13-11-20(9-8-15(13)19-18-14)24(21,22)17-10-12-6-3-4-7-16(12)23-17/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H,18,19)
• InChIKey: FOULQZGBXCNCQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-sulfonyl)-3-propyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(1-benzofuran-2-sulfonyl)-3-propyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(1-benzofuran-2-ylsulfonyl)-3-propyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.44313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3107808
• LogD (pH = 7.4): 2.3113556
• Log P: 2.311363
• Molar Refractivity: 91.5206 cm^3
• Polarizability: 36.634235 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -4.41
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3