2-[2-(9-ethyl-9H-carbazol-3-yl)-1H-imidazol-1-yl]propane-1,3-diol

• ChemBase ID: 591479
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: n1(c2c(c3c1cccc3)cc(c1n(ccn1)C(CO)CO)cc2)CC
• Canonical SMILES: OCC(n1ccnc1c1ccc2c(c1)c1ccccc1n2CC)CO
• InChI: InChI=1S/C20H21N3O2/c1-2-22-18-6-4-3-5-16(18)17-11-14(7-8-19(17)22)20-21-9-10-23(20)15(12-24)13-25/h3-11,15,24-25H,2,12-13H2,1H3
• InChIKey: CUMHSGNHUMVOSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(9-ethyl-9H-carbazol-3-yl)-1H-imidazol-1-yl]propane-1,3-diol
• IUPAC Traditional name: 2-[2-(9-ethylcarbazol-3-yl)imidazol-1-yl]propane-1,3-diol
• Synonyms: 2-[2-(9-ethyl-9H-carbazol-3-yl)-1H-imidazol-1-yl]propane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.633954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9269617
• LogD (pH = 7.4): 2.4628565
• Log P: 2.480909
• Molar Refractivity: 108.3254 cm^3
• Polarizability: 40.47536 Å^3
• Polar Surface Area: 63.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.24
• LOG S: -5.52
• Polar Surface Area: 63.21 Å^2
• Rotatable Bonds: 5