2-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 566252
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)Cn1c(=O)cc(cn1)N1CCNCC1
• Canonical SMILES: Fc1ccc(cc1)c1oc(c(n1)Cn1ncc(cc1=O)N1CCNCC1)C
• InChI: InChI=1S/C19H20FN5O2/c1-13-17(23-19(27-13)14-2-4-15(20)5-3-14)12-25-18(26)10-16(11-22-25)24-8-6-21-7-9-24/h2-5,10-11,21H,6-9,12H2,1H3
• InChIKey: JLFPOMDMZGZCIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-(piperazin-1-yl)pyridazin-3-one
• 别名: 2-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-(1-piperazinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8439462
• LogD (pH = 7.4): -0.3533038
• Log P: 1.181268
• 摩尔折射率: 110.5747 cm^3
• 极化性: 37.50863 Å^3
• 极化表面积: 73.97 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.42
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4