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

• ChemBase ID: 493188
• Molecular Formular: C19H17F2N3O
• Molecular Mass: 341.3545864
• Monoisotopic Mass: 341.13396862
• SMILES: c12c(n[nH]c1CCN(C2)C/C=C/c1occc1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1n[nH]c2c1CN(C/C=C/c1ccco1)CC2
• InChI: InChI=1S/C19H17F2N3O/c20-14-9-13(10-15(21)11-14)19-17-12-24(7-5-18(17)22-23-19)6-1-3-16-4-2-8-25-16/h1-4,8-11H,5-7,12H2,(H,22,23)/b3-1+
• InChIKey: QNQUOCKDCJLWKF-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2752495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4790742
• LogD (pH = 7.4): 3.1852984
• Log P: 3.6631298
• Molar Refractivity: 94.1047 cm^3
• Polarizability: 35.45275 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: 4.12
• LOG S: -4.2
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4