(2E)-1-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(pyridin-4-yl)prop-2-en-1-one

• ChemBase ID: 525700
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)/C=C/c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1)/C=C/c1ccncc1
• InChI: InChI=1S/C20H18N4O/c25-19(7-6-15-8-11-21-12-9-15)24-13-10-18-17(14-24)20(23-22-18)16-4-2-1-3-5-16/h1-9,11-12H,10,13-14H2,(H,22,23)/b7-6+
• InChIKey: ONJOJZNLIABJSS-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(pyridin-4-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(pyridin-4-yl)prop-2-en-1-one
• Synonyms: 3-phenyl-5-[(2E)-3-pyridin-4-ylprop-2-enoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.066701
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2216878
• LogD (pH = 7.4): 2.3497612
• Log P: 2.3517444
• Molar Refractivity: 98.8803 cm^3
• Polarizability: 38.163353 Å^3
• Polar Surface Area: 61.88 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: 2.22
• LOG S: -3.51
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3