3-{1-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}-4-methoxyphenol

• ChemBase ID: 338556
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(nnn(c1)CCc1nc2c([nH]1)ccc(c2C)C)c1c(ccc(c1)O)OC
• Canonical SMILES: COc1ccc(cc1c1nnn(c1)CCc1nc2c([nH]1)ccc(c2C)C)O
• InChI: InChI=1S/C20H21N5O2/c1-12-4-6-16-20(13(12)2)22-19(21-16)8-9-25-11-17(23-24-25)15-10-14(26)5-7-18(15)27-3/h4-7,10-11,26H,8-9H2,1-3H3,(H,21,22)
• InChIKey: PQFZSXBJXYZKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}-4-methoxyphenol
• IUPAC Traditional name: 3-{1-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,2,3-triazol-4-yl}-4-methoxyphenol
• Synonyms: 3-{1-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}-4-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.532091
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.890761
• LogD (pH = 7.4): 3.8539765
• Log P: 3.9398224
• Molar Refractivity: 114.1586 cm^3
• Polarizability: 41.311096 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.71
• LOG S: -3.58
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5