3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 422900
• 分子式: C13H14F3N5O
• 平均质量: 313.2783696
• 单一同位素质量: 313.11504475
• SMILES: n1(c(nnc1)CCC(=O)NC(C(F)(F)F)c1cnccc1)C
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CCc1nncn1C
• InChI: InChI=1S/C13H14F3N5O/c1-21-8-18-20-10(21)4-5-11(22)19-12(13(14,15)16)9-3-2-6-17-7-9/h2-3,6-8,12H,4-5H2,1H3,(H,19,22)
• InChIKey: JQKAICNZLQQJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 8.935795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.057080083
• LogD (pH = 7.4): -0.007579073
• Log P: 0.0043251254
• 摩尔折射率: 73.7546 cm^3
• 极化性: 26.583067 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -1.5
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6