5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 612021
• Molecular Formular: C15H17N3OS
• Molecular Mass: 287.37998
• Monoisotopic Mass: 287.10923318
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C15H17N3OS/c19-15(14-12-4-2-1-3-10(12)9-20-14)18-6-5-13-11(8-18)7-16-17-13/h7,9H,1-6,8H2,(H,16,17)
• InChIKey: VKXKZYXRUHQPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.64355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7346885
• LogD (pH = 7.4): 2.734742
• Log P: 2.7347429
• Molar Refractivity: 80.3337 cm^3
• Polarizability: 29.517136 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.43
• LOG S: -3.37
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1