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

• ChemBase ID: 791853
• Molecular Formular: C10H15N7OS2
• Molecular Mass: 313.4024
• Monoisotopic Mass: 313.07795014
• SMILES: c1(n(nnn1)C)SCCNC(C(=O)Nc1nccs1)C
• Canonical SMILES: O=C(C(NCCSc1nnnn1C)C)Nc1nccs1
• InChI: InChI=1S/C10H15N7OS2/c1-7(8(18)13-9-12-4-5-19-9)11-3-6-20-10-14-15-16-17(10)2/h4-5,7,11H,3,6H2,1-2H3,(H,12,13,18)
• InChIKey: GAEPXPLWEXNATA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4197385
• LogD (pH = 7.4): 0.2955067
• Log P: 0.8651822
• Molar Refractivity: 92.2319 cm^3
• Polarizability: 29.677715 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.586293

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.51
• LOG S: -1.92
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 7