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

• ChemBase编号: 463090
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(C(c1sccc1)C)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N(C(c1cccs1)C)C)CC
• InChI: InChI=1S/C16H23N5O2S/c1-5-20(6-2)15(22)11-21-10-13(17-18-21)16(23)19(4)12(3)14-8-7-9-24-14/h7-10,12H,5-6,11H2,1-4H3
• InChIKey: QZPRCTUCVBSNKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5900109
• LogD (pH = 7.4): 1.590011
• Log P: 1.590011
• 摩尔折射率: 104.9369 cm^3
• 极化性: 35.19726 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.02
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5