2-(2,3-dimethoxyphenyl)-1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-imidazole

• ChemBase ID: 681642
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(n(C(Cc2[nH]nc(c2)C)C)ccn1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nccn1C(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H22N4O2/c1-12-10-14(21-20-12)11-13(2)22-9-8-19-18(22)15-6-5-7-16(23-3)17(15)24-4/h5-10,13H,11H2,1-4H3,(H,20,21)
• InChIKey: WRCMYBZAGGRNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethoxyphenyl)-1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-imidazole
• IUPAC Traditional name: 2-(2,3-dimethoxyphenyl)-1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]imidazole
• Synonyms: 5-{2-[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]propyl}-3-methyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9377191
• LogD (pH = 7.4): 2.334772
• Log P: 2.3444428
• Molar Refractivity: 103.9907 cm^3
• Polarizability: 35.97495 Å^3
• Polar Surface Area: 64.96 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: 2.4
• LOG S: -3.63
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 6