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

• ChemBase ID: 745117
• Molecular Formular: C14H14N6OS
• Molecular Mass: 314.36556
• Monoisotopic Mass: 314.0949801
• SMILES: n1(nnnc1)c1ccc(C(=O)NCc2nc(cs2)CC)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C14H14N6OS/c1-2-11-8-22-13(17-11)7-15-14(21)10-3-5-12(6-4-10)20-9-16-18-19-20/h3-6,8-9H,2,7H2,1H3,(H,15,21)
• InChIKey: XBJQOMKCYXYSBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.893756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3731996
• LogD (pH = 7.4): 1.3733233
• Log P: 1.3733249
• Molar Refractivity: 85.3344 cm^3
• Polarizability: 31.346323 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: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -3.05
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5