1-[(diethylcarbamoyl)methyl]-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 359512
• Molecular Formular: C16H24N6O2S
• Molecular Mass: 364.46576
• Monoisotopic Mass: 364.16814504
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCc1sc(c(n1)C)C)CC
• InChI: InChI=1S/C16H24N6O2S/c1-5-21(6-2)15(23)10-22-9-13(19-20-22)16(24)17-8-7-14-18-11(3)12(4)25-14/h9H,5-8,10H2,1-4H3,(H,17,24)
• InChIKey: SJZOMSXECSBWJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(diethylcarbamoyl)methyl]-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(diethylcarbamoyl)methyl]-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[2-(diethylamino)-2-oxoethyl]-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7094345
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7819118
• LogD (pH = 7.4): 0.7830479
• Log P: 0.78308153
• Molar Refractivity: 107.6141 cm^3
• Polarizability: 36.03589 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.84
• LOG S: -4.21
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6