3-[methyl({[2-(1H-pyrazol-1-yl)phenyl]methyl})amino]propane-1,2-diol

• ChemBase ID: 698332
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: n1(nccc1)c1c(CN(CC(O)CO)C)cccc1
• Canonical SMILES: OCC(CN(Cc1ccccc1n1cccn1)C)O
• InChI: InChI=1S/C14H19N3O2/c1-16(10-13(19)11-18)9-12-5-2-3-6-14(12)17-8-4-7-15-17/h2-8,13,18-19H,9-11H2,1H3
• InChIKey: GHQWSHZJUHRJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl({[2-(1H-pyrazol-1-yl)phenyl]methyl})amino]propane-1,2-diol
• IUPAC Traditional name: 3-[methyl({[2-(pyrazol-1-yl)phenyl]methyl})amino]propane-1,2-diol
• Synonyms: 3-{methyl[2-(1H-pyrazol-1-yl)benzyl]amino}propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2190032
• LogD (pH = 7.4): -0.47294596
• Log P: 0.68002415
• Molar Refractivity: 75.2172 cm^3
• Polarizability: 29.37481 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -1.3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 6