6-methyl-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 581519
• 分子式: C14H16F3N3O
• 平均质量: 299.2915496
• 单一同位素质量: 299.12454681
• SMILES: c1(C(F)(F)F)cc(=O)n(c(c1)C)CCCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCCn1c(C)cc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C14H16F3N3O/c1-10-8-18-19(9-10)4-3-5-20-11(2)6-12(7-13(20)21)14(15,16)17/h6-9H,3-5H2,1-2H3
• InChIKey: TYQAWGXFFCWHDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-4-(trifluoromethyl)pyridin-2-one
• 别名: 6-methyl-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-4-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.853237
• LogD (pH = 7.4): 1.8533596
• Log P: 1.8533611
• 摩尔折射率: 86.8746 cm^3
• 极化性: 26.636225 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.65
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 5