5-chloro-4,6-dimethyl-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 669451
• 分子式: C14H12ClN5O2
• 平均质量: 317.73038
• 单一同位素质量: 317.06795233
• SMILES: c1(c2nc(no2)c2nnc(cc2)C)c(c(c([nH]c1=O)C)Cl)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C14H12ClN5O2/c1-6-4-5-9(19-18-6)12-17-14(22-20-12)10-7(2)11(15)8(3)16-13(10)21/h4-5H,1-3H3,(H,16,21)
• InChIKey: BGRHSEHQYRTRRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.190083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.71885
• LogD (pH = 7.4): 1.7182323
• Log P: 1.7188754
• 摩尔折射率: 94.745 cm^3
• 极化性: 30.58906 Å^3
• 极化表面积: 93.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.59
• 极化表面积: 97.56 Å^2