2-methyl-6-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 528344
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)c2nn(c(=O)cc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C17H16N6O3/c1-22-14(24)8-7-12(20-22)17(25)23-10-4-6-13(23)16-19-15(21-26-16)11-5-2-3-9-18-11/h2-3,5,7-9,13H,4,6,10H2,1H3
• InChIKey: QZFCVPQESHJJBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyridazin-3-one
• 别名: 2-methyl-6-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}carbonyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3740888
• LogD (pH = 7.4): 1.3740889
• Log P: 1.3740889
• 摩尔折射率: 103.4688 cm^3
• 极化性: 34.761986 Å^3
• 极化表面积: 104.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.26
• LOG S: -2.0
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 3