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

• ChemBase ID: 507617
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: c12c(n[nH]c2)CCN(C1)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C16H19N3O/c1-20-15-6-4-13(5-7-15)3-2-9-19-10-8-16-14(12-19)11-17-18-16/h2-7,11H,8-10,12H2,1H3,(H,17,18)/b3-2+
• InChIKey: LQBUDZWUJOJSAE-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.784013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.010534231
• LogD (pH = 7.4): 1.7734485
• Log P: 2.465256
• Molar Refractivity: 82.4143 cm^3
• Polarizability: 30.849995 Å^3
• Polar Surface Area: 41.15 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: 2.11
• LOG S: -1.96
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4