(3E)-1-[3-(3,4-dichlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pent-3-en-1-one

• ChemBase ID: 690352
• Molecular Formular: C17H17Cl2N3O
• Molecular Mass: 350.24238
• Monoisotopic Mass: 349.07486754
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)C/C=C/C)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: C/C=C/CC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H17Cl2N3O/c1-2-3-4-16(23)22-8-7-15-12(10-22)17(21-20-15)11-5-6-13(18)14(19)9-11/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,20,21)/b3-2+
• InChIKey: LFVXSSMVPLLAAG-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-[3-(3,4-dichlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pent-3-en-1-one
• IUPAC Traditional name: (3E)-1-[3-(3,4-dichlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pent-3-en-1-one
• Synonyms: 3-(3,4-dichlorophenyl)-5-[(3E)-pent-3-enoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.038662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6457396
• LogD (pH = 7.4): 3.6458244
• Log P: 3.6458256
• Molar Refractivity: 95.1761 cm^3
• Polarizability: 36.812267 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.28
• LOG S: -4.55
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3