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

• ChemBase编号: 422405
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCOc1ccccc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCOc1ccccc1)CC
• InChI: InChI=1S/C17H23N5O3/c1-3-21(4-2)16(23)13-22-12-15(19-20-22)17(24)18-10-11-25-14-8-6-5-7-9-14/h5-9,12H,3-4,10-11,13H2,1-2H3,(H,18,24)
• InChIKey: MOSPEODUMCAPIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.68491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9564547
• LogD (pH = 7.4): 0.9564351
• Log P: 0.95645505
• 摩尔折射率: 104.6711 cm^3
• 极化性: 35.361767 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 1.45
• LOG S: -3.4
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7