3-(4-{4-[(dimethylamino)methyl]thiophen-2-yl}-1H-1,2,3-triazol-1-yl)propane-1,2-diol

• ChemBase ID: 574647
• Molecular Formular: C12H18N4O2S
• Molecular Mass: 282.36192
• Monoisotopic Mass: 282.11504684
• SMILES: c1(nnn(c1)CC(O)CO)c1scc(c1)CN(C)C
• Canonical SMILES: OCC(Cn1nnc(c1)c1scc(c1)CN(C)C)O
• InChI: InChI=1S/C12H18N4O2S/c1-15(2)4-9-3-12(19-8-9)11-6-16(14-13-11)5-10(18)7-17/h3,6,8,10,17-18H,4-5,7H2,1-2H3
• InChIKey: OVIANNNQVSSGAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{4-[(dimethylamino)methyl]thiophen-2-yl}-1H-1,2,3-triazol-1-yl)propane-1,2-diol
• IUPAC Traditional name: 3-(4-{4-[(dimethylamino)methyl]thiophen-2-yl}-1,2,3-triazol-1-yl)propane-1,2-diol
• Synonyms: 3-(4-{4-[(dimethylamino)methyl]-2-thienyl}-1H-1,2,3-triazol-1-yl)propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.856822
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3449993
• LogD (pH = 7.4): -0.5805914
• Log P: 0.45141357
• Molar Refractivity: 85.77 cm^3
• Polarizability: 29.626394 Å^3
• Polar Surface Area: 74.41 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: -0.29
• LOG S: -0.004
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 6