2-methyl-4-{[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amino}pentan-2-ol

• ChemBase ID: 549520
• Molecular Formular: C10H20N4OS
• Molecular Mass: 244.357
• Monoisotopic Mass: 244.13578228
• SMILES: n1[nH]c(cn1)SCCNC(CC(O)(C)C)C
• Canonical SMILES: CC(CC(O)(C)C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C10H20N4OS/c1-8(6-10(2,3)15)11-4-5-16-9-7-12-14-13-9/h7-8,11,15H,4-6H2,1-3H3,(H,12,13,14)
• InChIKey: TWGOQABXQDGXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amino}pentan-2-ol
• IUPAC Traditional name: 2-methyl-4-{[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]amino}pentan-2-ol
• Synonyms: 2-methyl-4-{[2-(1H-1,2,3-triazol-5-ylthio)ethyl]amino}pentan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.377996
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.563207
• LogD (pH = 7.4): -1.3747596
• Log P: -1.1840881
• Molar Refractivity: 67.6757 cm^3
• Polarizability: 26.204329 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.73
• LOG S: -0.59
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7