1-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-imidazole

• ChemBase ID: 835518
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(n(nc(c1)C)C)Cn1c(c2cc(c(c(c2)OC)OC)OC)ncc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nccn1Cc1cc(nn1C)C
• InChI: InChI=1S/C18H22N4O3/c1-12-8-14(21(2)20-12)11-22-7-6-19-18(22)13-9-15(23-3)17(25-5)16(10-13)24-4/h6-10H,11H2,1-5H3
• InChIKey: OZPOZXNKEOSPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-imidazole
• IUPAC Traditional name: 1-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(3,4,5-trimethoxyphenyl)imidazole
• Synonyms: 1,3-dimethyl-5-{[2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl]methyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2806246
• LogD (pH = 7.4): 1.8160231
• Log P: 1.8339127
• Molar Refractivity: 116.3857 cm^3
• Polarizability: 36.650784 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.88
• LOG S: -3.3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 6