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

• ChemBase ID: 864518
• Molecular Formular: C14H25N3O3
• Molecular Mass: 283.3666
• Monoisotopic Mass: 283.18959168
• SMILES: c1(c(n(nc1C)CCO)C)CN(CC1OCCOC1)C
• Canonical SMILES: OCCn1nc(c(c1C)CN(CC1OCCOC1)C)C
• InChI: InChI=1S/C14H25N3O3/c1-11-14(12(2)17(15-11)4-5-18)9-16(3)8-13-10-19-6-7-20-13/h13,18H,4-10H2,1-3H3
• InChIKey: ZDMBHHJFJYBRAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4637835
• LogD (pH = 7.4): -0.74158835
• Log P: -0.22237676
• Molar Refractivity: 89.3258 cm^3
• Polarizability: 29.977568 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.02
• LOG S: -0.24
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 6