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

• ChemBase ID: 611359
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)/C=C/c1ccncc1)COc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(COc1ccccc1)n[nH]2)/C=C/c1ccncc1
• InChI: InChI=1S/C21H20N4O2/c26-21(7-6-16-8-11-22-12-9-16)25-13-10-19-18(14-25)20(24-23-19)15-27-17-4-2-1-3-5-17/h1-9,11-12H,10,13-15H2,(H,23,24)/b7-6+
• InChIKey: SZCZHASREGLQBA-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231501
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8369622
• LogD (pH = 7.4): 1.9649541
• Log P: 1.9669423
• Molar Refractivity: 104.6697 cm^3
• Polarizability: 39.293377 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -3.38
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5