3-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 470737
• Molecular Formular: C20H19ClN4O2
• Molecular Mass: 382.84346
• Monoisotopic Mass: 382.11965355
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)c2ccc(cc2)Cl)c([nH]c(cc1=O)C)C
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C20H19ClN4O2/c1-11-9-17(26)18(12(2)22-11)20(27)25-8-7-16-15(10-25)19(24-23-16)13-3-5-14(21)6-4-13/h3-6,9H,7-8,10H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: LJKRSYPKGJXUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,6-dimethyl-1H-pyridin-4-one
• Synonyms: 3-{[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-2,6-dimethylpyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.779781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3024223
• LogD (pH = 7.4): 2.302497
• Log P: 2.3025153
• Molar Refractivity: 108.111 cm^3
• Polarizability: 40.67692 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -3.54
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 2