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

• ChemBase编号: 845158
• 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(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC(=O)N(CC)CC)Cc1ccncc1
• InChI: InChI=1S/C17H24N6O2/c1-4-21(5-2)16(24)13-23-12-15(19-20-23)17(25)22(6-3)11-14-7-9-18-10-8-14/h7-10,12H,4-6,11,13H2,1-3H3
• InChIKey: TVOGQYSBVZXAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-ethyl-N-(4-pyridinylmethyl)-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): 0.2900895
• LogD (pH = 7.4): 0.3980706
• Log P: 0.39969015
• 摩尔折射率: 106.2199 cm^3
• 极化性: 35.614536 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: -1.12
• LOG S: -0.77
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 8