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

• ChemBase编号: 858152
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1c(=O)n(ncc1N1CCN(CC2COCC2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C14H22N4O2/c1-16-14(19)8-13(9-15-16)18-5-3-17(4-6-18)10-12-2-7-20-11-12/h8-9,12H,2-7,10-11H2,1H3
• InChIKey: ORRJKHJFIOLIBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5615766
• LogD (pH = 7.4): -1.8581208
• Log P: -0.5317791
• 摩尔折射率: 79.1956 cm^3
• 极化性: 29.398378 Å^3
• 极化表面积: 48.38 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: 0
• Log P: -0.41
• LOG S: -2.19
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3