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

• ChemBase编号: 393193
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCc1c2c(ccc1)cccc2
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCc1cccc2c1cccc2)CC
• InChI: InChI=1S/C20H23N5O2/c1-3-24(4-2)19(26)14-25-13-18(22-23-25)20(27)21-12-16-10-7-9-15-8-5-6-11-17(15)16/h5-11,13H,3-4,12,14H2,1-2H3,(H,21,27)
• InChIKey: CSOITOKEUQBIJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.662891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.026355
• LogD (pH = 7.4): 2.0263343
• Log P: 2.0263553
• 摩尔折射率: 115.1817 cm^3
• 极化性: 40.29107 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 2.59
• LOG S: -4.23
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5