4-[(2S)-2-amino-2-[1-(2-hydroxyethyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]phenol

• ChemBase ID: 610469
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: n1c(nn(c1[C@H](Cc1ccc(cc1)O)N)CCO)c1oc(cc1)C
• Canonical SMILES: OCCn1nc(nc1[C@H](Cc1ccc(cc1)O)N)c1ccc(o1)C
• InChI: InChI=1S/C17H20N4O3/c1-11-2-7-15(24-11)16-19-17(21(20-16)8-9-22)14(18)10-12-3-5-13(23)6-4-12/h2-7,14,22-23H,8-10,18H2,1H3/t14-/m0/s1
• InChIKey: CLHFJDPTLDOEHC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-2-amino-2-[1-(2-hydroxyethyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]phenol
• IUPAC Traditional name: 4-[(2S)-2-amino-2-[2-(2-hydroxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]ethyl]phenol
• Synonyms: 4-{(2S)-2-amino-2-[1-(2-hydroxyethyl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.214032
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8262673
• LogD (pH = 7.4): 0.8970393
• Log P: 1.7425835
• Molar Refractivity: 112.2737 cm^3
• Polarizability: 34.733223 Å^3
• Polar Surface Area: 110.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.19
• LOG S: -1.02
• Polar Surface Area: 110.33 Å^2
• Rotatable Bonds: 6