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

• ChemBase ID: 518471
• Molecular Formular: C13H25N3O2
• Molecular Mass: 255.3565
• Monoisotopic Mass: 255.19467706
• SMILES: c1(cn(nc1)CC)CN(CC(O)CO)CC(C)C
• Canonical SMILES: OCC(CN(Cc1cnn(c1)CC)CC(C)C)O
• InChI: InChI=1S/C13H25N3O2/c1-4-16-8-12(5-14-16)7-15(6-11(2)3)9-13(18)10-17/h5,8,11,13,17-18H,4,6-7,9-10H2,1-3H3
• InChIKey: ZYBNHYGMVPSGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2717972
• LogD (pH = 7.4): -0.52483886
• Log P: 0.6231768
• Molar Refractivity: 84.2517 cm^3
• Polarizability: 28.23524 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -1.3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 8