ethyl 5-methyl-3-[(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)formamido]hexanoate

• ChemBase编号: 348006
• 分子式: C20H25F3N4O3
• 平均质量: 426.4327096
• 单一同位素质量: 426.18787534
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NC(CC(=O)OCC)CC(C)C
• Canonical SMILES: CCOC(=O)CC(NC(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)CC(C)C
• InChI: InChI=1S/C20H25F3N4O3/c1-4-30-18(28)10-16(8-13(2)3)24-19(29)17-12-27(26-25-17)11-14-6-5-7-15(9-14)20(21,22)23/h5-7,9,12-13,16H,4,8,10-11H2,1-3H3,(H,24,29)
• InChIKey: CGRUSKCTJBBAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-3-[(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)formamido]hexanoate
• IUPAC传统名: ethyl 5-methyl-3-[(1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazol-4-yl)formamido]hexanoate
• 别名: ethyl 5-methyl-3-[({1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}carbonyl)amino]hexanoate

理论计算性质

JChem

• Acid pKa: 11.82696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9711013
• LogD (pH = 7.4): 3.9710872
• Log P: 3.9711015
• 摩尔折射率: 115.9019 cm^3
• 极化性: 38.9892 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.0
• LOG S: -6.94
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7