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

• ChemBase ID: 425830
• Molecular Formular: C20H24N6O2S
• Molecular Mass: 412.50856
• Monoisotopic Mass: 412.16814504
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCc1csc(n1)Cc1ccccc1)CC
• InChI: InChI=1S/C20H24N6O2S/c1-3-25(4-2)19(27)13-26-12-17(23-24-26)20(28)21-11-16-14-29-18(22-16)10-15-8-6-5-7-9-15/h5-9,12,14H,3-4,10-11,13H2,1-2H3,(H,21,28)
• InChIKey: LIQKEQAJDZXEEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.83
• LOG S: -4.57
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 122.5803 cm^3
• Polarizability: 41.9736 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 11.5056305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7341459
• LogD (pH = 7.4): 1.7345126
• Log P: 1.7345477