N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 663519
• Molecular Formular: C15H14N8OS
• Molecular Mass: 354.38966
• Monoisotopic Mass: 354.10112811
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1ccc(n2nnnc2)cc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNC(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C15H14N8OS/c1-10-19-22-8-12(18-15(22)25-10)6-7-16-14(24)11-2-4-13(5-3-11)23-9-17-20-21-23/h2-5,8-9H,6-7H2,1H3,(H,16,24)
• InChIKey: MNUCIGIPQXEMES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-4-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-4-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.206032
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0571046
• LogD (pH = 7.4): 1.0604179
• Log P: 1.0604603
• Molar Refractivity: 115.7496 cm^3
• Polarizability: 34.381832 Å^3
• Polar Surface Area: 102.89 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: 1.67
• LOG S: -3.21
• Polar Surface Area: 102.89 Å^2
• Rotatable Bonds: 5