2-ethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 679606
• Molecular Formular: C13H14N6S
• Molecular Mass: 286.35546
• Monoisotopic Mass: 286.10006548
• SMILES: n1c(nnn1CC)NCc1nc(cs1)c1ccccc1
• Canonical SMILES: CCn1nnc(n1)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C13H14N6S/c1-2-19-17-13(16-18-19)14-8-12-15-11(9-20-12)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,14,17)
• InChIKey: GEUPFCDFLSPVTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: 2-ethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,2,3,4-tetrazol-5-amine
• Synonyms: 2-ethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2H-tetrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.663828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8541977
• LogD (pH = 7.4): 2.8520029
• Log P: 2.8542445
• Molar Refractivity: 92.0257 cm^3
• Polarizability: 30.275757 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -2.57
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5