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

• ChemBase编号: 399028
• 分子式: C15H27N5O3
• 平均质量: 325.40658
• 单一同位素质量: 325.21138975
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1nnn(c1)CC(=O)N(CC)CC)C(C)C
• InChI: InChI=1S/C15H27N5O3/c1-6-18(7-2)14(21)11-19-10-13(16-17-19)15(22)20(12(3)4)8-9-23-5/h10,12H,6-9,11H2,1-5H3
• InChIKey: CXMGPGYERWFCFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26248887
• LogD (pH = 7.4): 0.262489
• Log P: 0.262489
• 摩尔折射率: 99.2265 cm^3
• 极化性: 33.173344 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -0.73
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5