5-[4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 429546
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2cc3c(non3)cc2)CC1)C
• Canonical SMILES: O=c1cc(cnn1C)N1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H18N6O2/c1-20-16(23)9-13(10-17-20)22-6-4-21(5-7-22)11-12-2-3-14-15(8-12)19-24-18-14/h2-3,8-10H,4-7,11H2,1H3
• InChIKey: CLCGGUYISLFJFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-[4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.519844
• LogD (pH = 7.4): 0.13858065
• Log P: 0.5239418
• 摩尔折射率: 91.2913 cm^3
• 极化性: 34.291985 Å^3
• 极化表面积: 78.07 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: 6
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.09
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 3