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

• ChemBase编号: 359512
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7094345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7819118
• LogD (pH = 7.4): 0.7830479
• Log P: 0.78308153
• 摩尔折射率: 107.6141 cm^3
• 极化性: 36.03589 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -4.21
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6