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

• ChemBase ID: 720941
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)/C=C/c1ncccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)/C=C/c1ccccn1
• InChI: InChI=1S/C21H18N4O3/c26-20(7-5-15-3-1-2-9-22-15)25-10-8-17-16(12-25)21(24-23-17)14-4-6-18-19(11-14)28-13-27-18/h1-7,9,11H,8,10,12-13H2,(H,23,24)/b7-5+
• InChIKey: RXSAVHULGCKJLQ-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068789
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1708946
• LogD (pH = 7.4): 2.208141
• Log P: 2.208639
• Molar Refractivity: 104.2001 cm^3
• Polarizability: 40.597034 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -3.47
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 3