5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 556727
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: c12c(n[nH]c1CCN(C2)C/C(=C/c1occc1)/C)c1ccccc1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C20H21N3O/c1-15(12-17-8-5-11-24-17)13-23-10-9-19-18(14-23)20(22-21-19)16-6-3-2-4-7-16/h2-8,11-12H,9-10,13-14H2,1H3,(H,21,22)/b15-12+
• InChIKey: FBZYYIZJBQSCQU-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3929615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4646387
• LogD (pH = 7.4): 3.1625056
• Log P: 3.621087
• Molar Refractivity: 97.9539 cm^3
• Polarizability: 38.036797 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.96
• LOG S: -4.33
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4