3-[4-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]propane-1,2-diol

• ChemBase ID: 674005
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(nnn(c1)CC(O)CO)c1cc2c(cc1OCC)CCC2
• Canonical SMILES: CCOc1cc2CCCc2cc1c1nnn(c1)CC(CO)O
• InChI: InChI=1S/C16H21N3O3/c1-2-22-16-7-12-5-3-4-11(12)6-14(16)15-9-19(18-17-15)8-13(21)10-20/h6-7,9,13,20-21H,2-5,8,10H2,1H3
• InChIKey: PSENKFUFFPGIKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]propane-1,2-diol
• IUPAC Traditional name: 3-[4-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1,2,3-triazol-1-yl]propane-1,2-diol
• Synonyms: 3-[4-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.857406
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9396902
• LogD (pH = 7.4): 1.9396908
• Log P: 1.939691
• Molar Refractivity: 94.4304 cm^3
• Polarizability: 32.896797 Å^3
• Polar Surface Area: 80.4 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: 1.44
• LOG S: -2.64
• Polar Surface Area: 80.4 Å^2
• Rotatable Bonds: 6