2,2-dimethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}butanamide

• ChemBase ID: 340484
• Molecular Formular: C10H19N5OS
• Molecular Mass: 257.35576
• Monoisotopic Mass: 257.13103125
• SMILES: c1(n(nnn1)C)SCCNC(=O)C(CC)(C)C
• Canonical SMILES: CCC(C(=O)NCCSc1nnnn1C)(C)C
• InChI: InChI=1S/C10H19N5OS/c1-5-10(2,3)8(16)11-6-7-17-9-12-13-14-15(9)4/h5-7H2,1-4H3,(H,11,16)
• InChIKey: IPWHYMZMHQLSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.264318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6714611
• LogD (pH = 7.4): 1.6714613
• Log P: 1.6714613
• Molar Refractivity: 81.667 cm^3
• Polarizability: 26.216131 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -2.62
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5