4-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-2-ethoxyphenol

• ChemBase ID: 710937
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(c(nn(c1)C)C)Cn1c(ncc1)c1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)c1nccn1Cc1cn(nc1C)C
• InChI: InChI=1S/C17H20N4O2/c1-4-23-16-9-13(5-6-15(16)22)17-18-7-8-21(17)11-14-10-20(3)19-12(14)2/h5-10,22H,4,11H2,1-3H3
• InChIKey: PCAFYIZAYZJOSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-2-ethoxyphenol
• IUPAC Traditional name: 4-{1-[(1,3-dimethylpyrazol-4-yl)methyl]imidazol-2-yl}-2-ethoxyphenol
• Synonyms: 4-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-2-ethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.61551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6971666
• LogD (pH = 7.4): 2.259118
• Log P: 2.282497
• Molar Refractivity: 110.3113 cm^3
• Polarizability: 34.05273 Å^3
• Polar Surface Area: 65.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -3.02
• Polar Surface Area: 65.1 Å^2
• Rotatable Bonds: 5