5-(1-benzothiophen-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 462890
• Molecular Formular: C15H15N3S
• Molecular Mass: 269.3647
• Monoisotopic Mass: 269.0986685
• SMILES: c12c([nH]nc2)CCN(C1)Cc1cc2c(scc2)cc1
• Canonical SMILES: n1cc2c([nH]1)CCN(C2)Cc1ccc2c(c1)ccs2
• InChI: InChI=1S/C15H15N3S/c1-2-15-12(4-6-19-15)7-11(1)9-18-5-3-14-13(10-18)8-16-17-14/h1-2,4,6-8H,3,5,9-10H2,(H,16,17)
• InChIKey: PSJBDLCGYGYBEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.031666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3281129
• LogD (pH = 7.4): 2.0452013
• Log P: 2.5505126
• Molar Refractivity: 79.5383 cm^3
• Polarizability: 30.988821 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.16
• LOG S: -2.81
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2