4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 342040
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: n1c(noc1C1CN(C(=O)C1)Cc1ncccc1)c1nnc(cc1)C
• Canonical SMILES: O=C1CC(CN1Cc1ccccn1)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C17H16N6O2/c1-11-5-6-14(21-20-11)16-19-17(25-22-16)12-8-15(24)23(9-12)10-13-4-2-3-7-18-13/h2-7,12H,8-10H2,1H3
• InChIKey: CTEGFSMWACVWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-1-(2-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.47775057
• LogD (pH = 7.4): 0.49532825
• Log P: 0.4955573
• 摩尔折射率: 100.9821 cm^3
• 极化性: 34.128494 Å^3
• 极化表面积: 97.9 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: 7
• 质子供体: 0
• Log P: 0.13
• LOG S: -1.77
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4