N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 730922
• Molecular Formular: C16H15N7OS
• Molecular Mass: 353.4016
• Monoisotopic Mass: 353.10587914
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1n(nnc1)c1ccccc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNC(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C16H15N7OS/c1-11-20-22-10-12(19-16(22)25-11)7-8-17-15(24)14-9-18-21-23(14)13-5-3-2-4-6-13/h2-6,9-10H,7-8H2,1H3,(H,17,24)
• InChIKey: GHBRJAXTYOIPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.267505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6446093
• LogD (pH = 7.4): 1.6479367
• Log P: 1.6479799
• Molar Refractivity: 115.4109 cm^3
• Polarizability: 35.22041 Å^3
• Polar Surface Area: 90.0 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: 2.12
• LOG S: -3.59
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 5