3-(2-chlorophenyl)-5-(cyclohex-3-ene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 826166
• Molecular Formular: C19H20ClN3O
• Molecular Mass: 341.8346
• Monoisotopic Mass: 341.12948996
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1CC=CCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1Cl)C1CCC=CC1
• InChI: InChI=1S/C19H20ClN3O/c20-16-9-5-4-8-14(16)18-15-12-23(11-10-17(15)21-22-18)19(24)13-6-2-1-3-7-13/h1-2,4-5,8-9,13H,3,6-7,10-12H2,(H,21,22)
• InChIKey: BBGZFHHSNCCNFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.887317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5655575
• LogD (pH = 7.4): 3.5656092
• Log P: 3.56561
• Molar Refractivity: 97.7446 cm^3
• Polarizability: 37.882362 Å^3
• Polar Surface Area: 48.99 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: 2.66
• LOG S: -3.97
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2