2-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)propan-1-ol

• ChemBase ID: 409231
• Molecular Formular: C7H15N5OS
• Molecular Mass: 217.2919
• Monoisotopic Mass: 217.09973113
• SMILES: c1(n(nnn1)C)SCCNC(CO)C
• Canonical SMILES: OCC(NCCSc1nnnn1C)C
• InChI: InChI=1S/C7H15N5OS/c1-6(5-13)8-3-4-14-7-9-10-11-12(7)2/h6,8,13H,3-5H2,1-2H3
• InChIKey: KAGMBWWCENOULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)propan-1-ol
• IUPAC Traditional name: 2-({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)propan-1-ol
• Synonyms: 2-({2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amino)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.129328
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2538517
• LogD (pH = 7.4): -1.7579706
• Log P: -0.23243698
• Molar Refractivity: 69.4055 cm^3
• Polarizability: 21.640059 Å^3
• Polar Surface Area: 75.86 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: -0.31
• LOG S: -0.82
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6