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

• ChemBase编号: 679567
• 分子式: C11H17F3N4O
• 平均质量: 278.2740896
• 单一同位素质量: 278.13544584
• SMILES: n1(c(nnc1)CCC(=O)N[C@@H](C(F)(F)F)C(C)C)C
• Canonical SMILES: O=C(N[C@@H](C(F)(F)F)C(C)C)CCc1nncn1C
• InChI: InChI=1S/C11H17F3N4O/c1-7(2)10(11(12,13)14)16-9(19)5-4-8-17-15-6-18(8)3/h6-7,10H,4-5H2,1-3H3,(H,16,19)/t10-/m1/s1
• InChIKey: BXOWQXIRMQCHKZ-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]propanamide
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]propanamide
• 别名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[(1R)-2-methyl-1-(trifluoromethyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.512724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7416163
• LogD (pH = 7.4): 0.73887
• Log P: 0.7418276
• 摩尔折射率: 65.0431 cm^3
• 极化性: 23.443295 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.05
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6