5-tert-butyl-2-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 691335
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c1(c2c(c3cc(c(c(c3)OC)OC)OC)n[nH]c2)nc2c([nH]1)ccc(c2)C(C)(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1c1nc2c([nH]1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C23H26N4O3/c1-23(2,3)14-7-8-16-17(11-14)26-22(25-16)15-12-24-27-20(15)13-9-18(28-4)21(30-6)19(10-13)29-5/h7-12H,1-6H3,(H,24,27)(H,25,26)
• InChIKey: LGVYQLOHWNMROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-tert-butyl-2-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]-1H-1,3-benzodiazole
• Synonyms: 5-tert-butyl-2-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.058448
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.5884175
• LogD (pH = 7.4): 4.691982
• Log P: 4.6935763
• Molar Refractivity: 126.5772 cm^3
• Polarizability: 47.56083 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.1
• LOG S: -5.67
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6