3-[4-(9H-fluoren-2-yl)-1H-1,2,3-triazol-1-yl]propane-1,2-diol

• ChemBase ID: 848609
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: n1nc(cn1CC(O)CO)c1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: OCC(Cn1nnc(c1)c1ccc2c(c1)Cc1c2cccc1)O
• InChI: InChI=1S/C18H17N3O2/c22-11-15(23)9-21-10-18(19-20-21)13-5-6-17-14(8-13)7-12-3-1-2-4-16(12)17/h1-6,8,10,15,22-23H,7,9,11H2
• InChIKey: PHOKWLIOGOVEOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(9H-fluoren-2-yl)-1H-1,2,3-triazol-1-yl]propane-1,2-diol
• IUPAC Traditional name: 3-[4-(9H-fluoren-2-yl)-1,2,3-triazol-1-yl]propane-1,2-diol
• Synonyms: 3-[4-(9H-fluoren-2-yl)-1H-1,2,3-triazol-1-yl]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.855511
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4986415
• LogD (pH = 7.4): 2.4986422
• Log P: 2.4986424
• Molar Refractivity: 99.1528 cm^3
• Polarizability: 35.909485 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -4.32
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4