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

• ChemBase编号: 752657
• 分子式: C12H11ClF3N3O
• 平均质量: 305.6834496
• 单一同位素质量: 305.05427433
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)CCn1ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)CCn1c(C)cc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C12H11ClF3N3O/c1-8-4-9(12(14,15)16)5-11(20)19(8)3-2-18-7-10(13)6-17-18/h4-7H,2-3H2,1H3
• InChIKey: PGYGSKBOVFFRAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(4-chloropyrazol-1-yl)ethyl]-6-methyl-4-(trifluoromethyl)pyridin-2-one
• 别名: 1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-6-methyl-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): 1.8840102
• LogD (pH = 7.4): 1.8840245
• Log P: 1.8840246
• 摩尔折射率: 81.7728 cm^3
• 极化性: 25.10375 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.93
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 4