2-[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]propane-1,3-diol

• ChemBase ID: 637820
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: n1(nccc1)c1ccc(CN(C(CO)CO)C)cc1
• Canonical SMILES: OCC(N(Cc1ccc(cc1)n1cccn1)C)CO
• InChI: InChI=1S/C14H19N3O2/c1-16(14(10-18)11-19)9-12-3-5-13(6-4-12)17-8-2-7-15-17/h2-8,14,18-19H,9-11H2,1H3
• InChIKey: CEHRIWZLANWFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]propane-1,3-diol
• IUPAC Traditional name: 2-[methyl({[4-(pyrazol-1-yl)phenyl]methyl})amino]propane-1,3-diol
• Synonyms: 2-{methyl[4-(1H-pyrazol-1-yl)benzyl]amino}propane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.738305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2159379
• LogD (pH = 7.4): -0.4691627
• Log P: 0.68002415
• Molar Refractivity: 75.2172 cm^3
• Polarizability: 29.3735 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: 1.43
• LOG S: -1.32
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 6