6-methyl-2-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 597766
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1ccc(=O)n(n1)CC(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O2/c1-16-6-9-20(26)25(22-16)15-21(27)24-12-10-23(11-13-24)19-8-7-17-4-2-3-5-18(17)14-19/h2-6,9,19H,7-8,10-15H2,1H3
• InChIKey: CIRFJWUTLCENLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-methyl-2-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}pyridazin-3-one
• 别名: 6-methyl-2-{2-oxo-2-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]ethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.5908785
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8098748
• LogD (pH = 7.4): 0.9167049
• Log P: 1.4496495
• 摩尔折射率: 106.0328 cm^3
• 极化性: 40.040176 Å^3
• 极化表面积: 56.22 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: 1.1
• LOG S: -2.81
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3