2-[(2-methylnaphthalen-1-yl)methyl]-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 709123
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(=O)cc(N2CCN(CC2)C)cn1)Cc1c2c(ccc1C)cccc2
• Canonical SMILES: CN1CCN(CC1)c1cnn(c(=O)c1)Cc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C21H24N4O/c1-16-7-8-17-5-3-4-6-19(17)20(16)15-25-21(26)13-18(14-22-25)24-11-9-23(2)10-12-24/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: VQNJSUCGMNYDTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34342173
• LogD (pH = 7.4): 2.0865037
• Log P: 2.6768172
• 摩尔折射率: 106.7059 cm^3
• 极化性: 40.940956 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3