1-ethyl-2-{1-[2-(propan-2-yloxy)ethyl]-1H-1,2,3-triazol-4-yl}-1H-1,3-benzodiazole

• ChemBase ID: 356791
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(c2nnn(c2)CCOC(C)C)nc2c(n1CC)cccc2
• Canonical SMILES: CCn1c(nc2c1cccc2)c1nnn(c1)CCOC(C)C
• InChI: InChI=1S/C16H21N5O/c1-4-21-15-8-6-5-7-13(15)17-16(21)14-11-20(19-18-14)9-10-22-12(2)3/h5-8,11-12H,4,9-10H2,1-3H3
• InChIKey: OOKATKFWJUAKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-{1-[2-(propan-2-yloxy)ethyl]-1H-1,2,3-triazol-4-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-ethyl-2-[1-(2-isopropoxyethyl)-1,2,3-triazol-4-yl]-1,3-benzodiazole
• Synonyms: 1-ethyl-2-[1-(2-isopropoxyethyl)-1H-1,2,3-triazol-4-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0184207
• LogD (pH = 7.4): 3.0239296
• Log P: 3.0240002
• Molar Refractivity: 106.8147 cm^3
• Polarizability: 34.29181 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.7
• LOG S: -3.69
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6