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

• ChemBase ID: 508072
• Molecular Formular: C17H23N7OS
• Molecular Mass: 373.47582
• Monoisotopic Mass: 373.16847939
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1nnn(c1)CCC1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)NCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C17H23N7OS/c1-12-21-24-10-14(19-17(24)26-12)9-18-16(25)15-11-23(22-20-15)8-7-13-5-3-2-4-6-13/h10-11,13H,2-9H2,1H3,(H,18,25)
• InChIKey: WZBGQRNESUCNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5123205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6980388
• LogD (pH = 7.4): 2.6997046
• Log P: 2.6997561
• Molar Refractivity: 131.4267 cm^3
• Polarizability: 37.07783 Å^3
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.95
• LOG S: -5.81
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 6