1-{2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}piperidin-2-one

• ChemBase ID: 361296
• Molecular Formular: C19H21ClN4O2
• Molecular Mass: 372.84864
• Monoisotopic Mass: 372.13530361
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN1C(=O)CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C19H21ClN4O2/c20-14-6-4-13(5-7-14)19-15-11-24(10-8-16(15)21-22-19)18(26)12-23-9-2-1-3-17(23)25/h4-7H,1-3,8-12H2,(H,21,22)
• InChIKey: GMAKOUMMYPUHJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}piperidin-2-one
• IUPAC Traditional name: 1-{2-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}piperidin-2-one
• Synonyms: 1-{2-[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6039014
• LogD (pH = 7.4): 1.6039926
• Log P: 1.6039939
• Molar Refractivity: 100.6223 cm^3
• Polarizability: 39.32398 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.87
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3