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

• ChemBase编号: 717062
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1c(=O)n(ncc1N1CCN(CCC(c2oc(cc2)C)C)CC1)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C18H26N4O2/c1-14(17-5-4-15(2)24-17)6-7-21-8-10-22(11-9-21)16-12-18(23)20(3)19-13-16/h4-5,12-14H,6-11H2,1-3H3
• InChIKey: JYUFJPOOYPDIFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3008195
• LogD (pH = 7.4): 0.47275934
• Log P: 1.3760223
• 摩尔折射率: 96.7367 cm^3
• 极化性: 35.72694 Å^3
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.37
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5