8-[5-(1H-imidazol-1-ylmethyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]quinoline

• ChemBase ID: 684388
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: n1(c(nc(n1)CCOC)Cn1cncc1)c1c2ncccc2ccc1
• Canonical SMILES: COCCc1nn(c(n1)Cn1cncc1)c1cccc2c1nccc2
• InChI: InChI=1S/C18H18N6O/c1-25-11-7-16-21-17(12-23-10-9-19-13-23)24(22-16)15-6-2-4-14-5-3-8-20-18(14)15/h2-6,8-10,13H,7,11-12H2,1H3
• InChIKey: MGPYTNYZJLZGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-(1H-imidazol-1-ylmethyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]quinoline
• IUPAC Traditional name: 8-[5-(imidazol-1-ylmethyl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]quinoline
• Synonyms: 8-[5-(1H-imidazol-1-ylmethyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.252154
• LogD (pH = 7.4): 1.8269761
• Log P: 1.8941828
• Molar Refractivity: 95.0834 cm^3
• Polarizability: 37.45064 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.42
• LOG S: -2.85
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 6