3-chloro-1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 787359
• 分子式: C14H9ClF3N5O2
• 平均质量: 371.7017696
• 单一同位素质量: 371.03968689
• SMILES: c1(cn(c(=O)c(c1)Cl)Cc1nc(no1)c1nnc(cc1)C)C(F)(F)F
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)Cn1cc(cc(c1=O)Cl)C(F)(F)F
• InChI: InChI=1S/C14H9ClF3N5O2/c1-7-2-3-10(21-20-7)12-19-11(25-22-12)6-23-5-8(14(16,17)18)4-9(15)13(23)24/h2-5H,6H2,1H3
• InChIKey: ZEIURQDPVZBEGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-(trifluoromethyl)pyridin-2-one
• 别名: 3-chloro-1-{[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-5-(trifluoromethyl)-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.019574
• LogD (pH = 7.4): 2.019591
• Log P: 2.0195913
• 摩尔折射率: 94.8405 cm^3
• 极化性: 30.057442 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.07
• 极化表面积: 86.7 Å^2
• 可自由旋转的化学键: 4