N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 466162
• Molecular Formular: C15H15N7OS
• Molecular Mass: 341.3909
• Monoisotopic Mass: 341.10587914
• SMILES: c12nc(cn1CCS2)CNC(=O)c1ccc(Cn2nnnc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H15N7OS/c23-14(16-7-13-9-21-5-6-24-15(21)18-13)12-3-1-11(2-4-12)8-22-10-17-19-20-22/h1-4,9-10H,5-8H2,(H,16,23)
• InChIKey: LHBPAZSSRUAWQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.831474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9018704
• LogD (pH = 7.4): 0.943352
• Log P: 0.943909
• Molar Refractivity: 104.5306 cm^3
• Polarizability: 33.823956 Å^3
• Polar Surface Area: 90.52 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: 0.16
• LOG S: -3.14
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5