2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazole

• ChemBase ID: 323787
• Molecular Formular: C17H17ClN4O2
• Molecular Mass: 344.79548
• Monoisotopic Mass: 344.10400348
• SMILES: c1(c2n(ccn2)CCc2c([nH]nc2C)C)c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Clc1cc2OCOc2cc1c1nccn1CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H17ClN4O2/c1-10-12(11(2)21-20-10)3-5-22-6-4-19-17(22)13-7-15-16(8-14(13)18)24-9-23-15/h4,6-8H,3,5,9H2,1-2H3,(H,20,21)
• InChIKey: CWCYIMUCDDWVSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]imidazole
• Synonyms: 4-{2-[2-(6-chloro-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.232962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.502617
• LogD (pH = 7.4): 2.965792
• Log P: 2.97875
• Molar Refractivity: 102.379 cm^3
• Polarizability: 35.22382 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -3.79
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 4