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

• ChemBase编号: 571906
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N(CCc1ccccn1)C)CC
• InChI: InChI=1S/C17H24N6O2/c1-4-22(5-2)16(24)13-23-12-15(19-20-23)17(25)21(3)11-9-14-8-6-7-10-18-14/h6-8,10,12H,4-5,9,11,13H2,1-3H3
• InChIKey: NGRNAKSDPZXDRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-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): 0.3173939
• LogD (pH = 7.4): 0.36078238
• Log P: 0.36136684
• 摩尔折射率: 105.6485 cm^3
• 极化性: 35.617176 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -1.23
• LOG S: -0.67
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 8