3-(2-chlorophenyl)-5-(thian-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 511408
• Molecular Formular: C17H20ClN3S
• Molecular Mass: 333.8788
• Monoisotopic Mass: 333.10664634
• SMILES: c12c(n[nH]c1CCN(C2)C1CCSCC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1n[nH]c2c1CN(CC2)C1CCSCC1
• InChI: InChI=1S/C17H20ClN3S/c18-15-4-2-1-3-13(15)17-14-11-21(8-5-16(14)19-20-17)12-6-9-22-10-7-12/h1-4,12H,5-11H2,(H,19,20)
• InChIKey: RWYSKXSGNGOUEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-5-(thian-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(2-chlorophenyl)-5-(thian-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(2-chlorophenyl)-5-(tetrahydro-2H-thiopyran-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.206484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9705743
• LogD (pH = 7.4): 2.7350492
• Log P: 3.4397953
• Molar Refractivity: 95.6077 cm^3
• Polarizability: 37.751392 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: 3.33
• LOG S: -3.47
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2