5-[2-(2,4,5-trimethoxyphenyl)-1H-imidazol-1-yl]-1H-1,2,3-benzotriazole

• ChemBase ID: 690622
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: c1(c2c(cc(c(c2)OC)OC)OC)n(c2cc3nn[nH]c3cc2)ccn1
• Canonical SMILES: COc1cc(OC)c(cc1c1nccn1c1ccc2c(c1)nn[nH]2)OC
• InChI: InChI=1S/C18H17N5O3/c1-24-15-10-17(26-3)16(25-2)9-12(15)18-19-6-7-23(18)11-4-5-13-14(8-11)21-22-20-13/h4-10H,1-3H3,(H,20,21,22)
• InChIKey: QDCPTWGWWINZAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2,4,5-trimethoxyphenyl)-1H-imidazol-1-yl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[2-(2,4,5-trimethoxyphenyl)imidazol-1-yl]-1H-1,2,3-benzotriazole
• Synonyms: 5-[2-(2,4,5-trimethoxyphenyl)-1H-imidazol-1-yl]-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.446359
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3356986
• LogD (pH = 7.4): 2.607038
• Log P: 2.616203
• Molar Refractivity: 116.4977 cm^3
• Polarizability: 38.674557 Å^3
• Polar Surface Area: 87.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.44
• LOG S: -4.7
• Polar Surface Area: 87.08 Å^2
• Rotatable Bonds: 5