{5-[(2E)-3-phenylprop-2-en-1-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase ID: 830802
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: c12c([nH]nc1CO)CCN(C2)C/C=C/c1ccccc1
• Canonical SMILES: OCc1n[nH]c2c1CN(C/C=C/c1ccccc1)CC2
• InChI: InChI=1S/C16H19N3O/c20-12-16-14-11-19(10-8-15(14)17-18-16)9-4-7-13-5-2-1-3-6-13/h1-7,20H,8-12H2,(H,17,18)/b7-4+
• InChIKey: LNZNXYSPVUCWJB-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(2E)-3-phenylprop-2-en-1-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC Traditional name: {5-[(2E)-3-phenylprop-2-en-1-yl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• Synonyms: {5-[(2E)-3-phenylprop-2-en-1-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.238144
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0046587707
• LogD (pH = 7.4): 1.4229132
• Log P: 1.5985256
• Molar Refractivity: 82.8105 cm^3
• Polarizability: 30.790165 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.15
• LOG S: -1.14
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4