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

• ChemBase ID: 542233
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c12c(n[nH]c1CCN(C2)C/C(=C/c1occc1)/C)c1cc2c(OCO2)cc1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O3/c1-14(9-16-3-2-8-25-16)11-24-7-6-18-17(12-24)21(23-22-18)15-4-5-19-20(10-15)27-13-26-19/h2-5,8-10H,6-7,11-13H2,1H3,(H,22,23)/b14-9+
• InChIKey: RZNPIDRJPPZDQN-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.106573
• LogD (pH = 7.4): 2.7984765
• Log P: 3.2443206
• Molar Refractivity: 103.7208 cm^3
• Polarizability: 40.445694 Å^3
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.53
• LOG S: -3.83
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 4