1-{2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 617212
• Molecular Formular: C21H18ClN3O2
• Molecular Mass: 379.83952
• Monoisotopic Mass: 379.10875451
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(C(=O)C)cccc2)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C21H18ClN3O2/c1-13(26)16-4-2-3-5-17(16)21(27)25-11-10-19-18(12-25)20(24-23-19)14-6-8-15(22)9-7-14/h2-9H,10-12H2,1H3,(H,23,24)
• InChIKey: XQEPFKKYIJIOPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.22585
• Log P: 3.2258513
• Molar Refractivity: 106.4991 cm^3
• Polarizability: 40.898098 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.048221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2257588

供应商提供(Chembridge)

• Log P: 3.52
• LOG S: -5.68
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1