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

• ChemBase编号: 458893
• 分子式: C19H24F3N5O2
• 平均质量: 411.4213696
• 单一同位素质量: 411.18820969
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H24F3N5O2/c1-18(2,26-7-9-29-10-8-26)13-23-17(28)16-12-27(25-24-16)11-14-5-3-4-6-15(14)19(20,21)22/h3-6,12H,7-11,13H2,1-2H3,(H,23,28)
• InChIKey: YTXWFJZOODYPIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.699188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6734859
• LogD (pH = 7.4): 2.5429184
• Log P: 2.580014
• 摩尔折射率: 113.6584 cm^3
• 极化性: 37.841263 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.58
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6