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

• ChemBase ID: 490363
• Molecular Formular: C19H21ClN4O2
• Molecular Mass: 372.84864
• Monoisotopic Mass: 372.13530361
• SMILES: c12c(n[nH]c2CCN(C(=O)C(N2C(=O)CCC2)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C19H21ClN4O2/c1-12(24-9-2-3-17(24)25)19(26)23-10-8-16-15(11-23)18(22-21-16)13-4-6-14(20)7-5-13/h4-7,12H,2-3,8-11H2,1H3,(H,21,22)
• InChIKey: LKNOBENEISRRLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.728097
• LogD (pH = 7.4): 1.7281882
• Log P: 1.7281895
• Molar Refractivity: 100.5152 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: 2.12
• LOG S: -3.95
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3