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

• ChemBase编号: 425830
• 分子式: C20H24N6O2S
• 平均质量: 412.50856
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[(diethylcarbamoyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[(diethylcarbamoyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[2-(diethylamino)-2-oxoethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.83
• LOG S: -4.57
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 122.5803 cm^3
• 极化性: 41.9736 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.5056305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7341459
• LogD (pH = 7.4): 1.7345126
• Log P: 1.7345477