1-[(diethylcarbamoyl)methyl]-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 324120
• 分子式: C18H22F3N5O2
• 平均质量: 397.3947896
• 单一同位素质量: 397.17255963
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N(Cc1ccccc1C(F)(F)F)C)CC
• InChI: InChI=1S/C18H22F3N5O2/c1-4-25(5-2)16(27)12-26-11-15(22-23-26)17(28)24(3)10-13-8-6-7-9-14(13)18(19,20)21/h6-9,11H,4-5,10,12H2,1-3H3
• InChIKey: BBFYPZAAVASCHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.138403
• LogD (pH = 7.4): 2.1384032
• Log P: 2.1384032
• 摩尔折射率: 109.6019 cm^3
• 极化性: 35.839363 Å^3
• 极化表面积: 71.33 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: 2.2
• LOG S: -2.94
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5