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

• ChemBase ID: 693853
• Molecular Formular: C14H14N6OS
• Molecular Mass: 314.36556
• Monoisotopic Mass: 314.0949801
• SMILES: n1(nnnc1C)c1cc(C(=O)NCCc2nccs2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)NCCc1nccs1
• InChI: InChI=1S/C14H14N6OS/c1-10-17-18-19-20(10)12-4-2-3-11(9-12)14(21)16-6-5-13-15-7-8-22-13/h2-4,7-9H,5-6H2,1H3,(H,16,21)
• InChIKey: CSLXIDYAUKHSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.087984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9011116
• LogD (pH = 7.4): 0.90149146
• Log P: 0.90149635
• Molar Refractivity: 85.2561 cm^3
• Polarizability: 31.350988 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.13
• LOG S: -4.13
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5