1-[(diethylcarbamoyl)methyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 547369
• Molecular Formular: C16H24N6O2S
• Molecular Mass: 364.46576
• Monoisotopic Mass: 364.16814504
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCCc1scnc1C)CC
• InChI: InChI=1S/C16H24N6O2S/c1-4-21(5-2)15(23)10-22-9-13(19-20-22)16(24)17-8-6-7-14-12(3)18-11-25-14/h9,11H,4-8,10H2,1-3H3,(H,17,24)
• InChIKey: RKYGEVPRZXMKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.71472
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6923742
• LogD (pH = 7.4): 0.6926879
• Log P: 0.6927108
• Molar Refractivity: 107.8255 cm^3
• Polarizability: 36.11181 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.72
• LOG S: -3.88
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7