2-[3,5-dimethyl-4-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 568856
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: c1(c(n(nc1C)CCO)C)CN(C(c1cnccc1)C)C
• Canonical SMILES: OCCn1nc(c(c1C)CN(C(c1cccnc1)C)C)C
• InChI: InChI=1S/C16H24N4O/c1-12-16(14(3)20(18-12)8-9-21)11-19(4)13(2)15-6-5-7-17-10-15/h5-7,10,13,21H,8-9,11H2,1-4H3
• InChIKey: ULTPLOOLRNYEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-dimethyl-4-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3,5-dimethyl-4-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)pyrazol-1-yl]ethanol
• Synonyms: 2-(3,5-dimethyl-4-{[methyl(1-pyridin-3-ylethyl)amino]methyl}-1H-pyrazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4002285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3248622
• LogD (pH = 7.4): 0.39501706
• Log P: 0.9067078
• Molar Refractivity: 96.4121 cm^3
• Polarizability: 32.461723 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: 0.2
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6