4-{[4-(1-benzofuran-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-(prop-2-en-1-yl)-1H-pyrazole

• ChemBase ID: 484245
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cn(nc2)CC=C)oc2c(c1)cccc2
• Canonical SMILES: C=CCn1ncc(c1)CN1CCc2c(C1c1cc3c(o1)cccc3)nc[nH]2
• InChI: InChI=1S/C21H21N5O/c1-2-8-26-13-15(11-24-26)12-25-9-7-17-20(23-14-22-17)21(25)19-10-16-5-3-4-6-18(16)27-19/h2-6,10-11,13-14,21H,1,7-9,12H2,(H,22,23)
• InChIKey: GEJIDPFBWPEIGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(1-benzofuran-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC Traditional name: 4-{[4-(1-benzofuran-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-(prop-2-en-1-yl)pyrazole
• Synonyms: 5-[(1-allyl-1H-pyrazol-4-yl)methyl]-4-(1-benzofuran-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.91339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4971666
• LogD (pH = 7.4): 2.4423459
• Log P: 2.5079696
• Molar Refractivity: 116.086 cm^3
• Polarizability: 40.88715 Å^3
• Polar Surface Area: 62.88 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: 1.65
• LOG S: -2.22
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 5