2-(oxolan-2-ylmethyl)-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 472960
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1c(=O)n(ncc1N1CCNCC1)CC1OCCC1
• Canonical SMILES: O=c1cc(cnn1CC1CCCO1)N1CCNCC1
• InChI: InChI=1S/C13H20N4O2/c18-13-8-11(16-5-3-14-4-6-16)9-15-17(13)10-12-2-1-7-19-12/h8-9,12,14H,1-7,10H2
• InChIKey: SSJQHERYKGWOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-5-(piperazin-1-yl)pyridazin-3-one
• 别名: 5-piperazin-1-yl-2-(tetrahydrofuran-2-ylmethyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5401824
• LogD (pH = 7.4): -2.0495842
• Log P: -0.5150129
• 摩尔折射率: 73.5619 cm^3
• 极化性: 27.563408 Å^3
• 极化表面积: 57.17 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: 4
• 质子供体: 1
• Log P: -0.8
• LOG S: -1.75
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3