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

• ChemBase编号: 617741
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1c(Cn2c(=O)cc(cn2)N2CCNCC2)onc1c1ccccc1
• Canonical SMILES: O=c1cc(cnn1Cc1onc(n1)c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C17H18N6O2/c24-16-10-14(22-8-6-18-7-9-22)11-19-23(16)12-15-20-17(21-25-15)13-4-2-1-3-5-13/h1-5,10-11,18H,6-9,12H2
• InChIKey: LETDZYURTICMFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.825524
• LogD (pH = 7.4): -0.26444414
• Log P: 1.2722311
• 摩尔折射率: 105.274 cm^3
• 极化性: 35.20274 Å^3
• 极化表面积: 86.86 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: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.95
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4