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

• ChemBase编号: 661896
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C21H26N4O2/c26-20-9-6-18(22-23-20)7-10-21(27)25-13-11-24(12-14-25)19-8-5-16-3-1-2-4-17(16)15-19/h1-4,6,9,19H,5,7-8,10-15H2,(H,23,26)
• InChIKey: DKXWGYIPWHGEFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.503708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71450466
• LogD (pH = 7.4): 1.0184094
• Log P: 1.5728528
• 摩尔折射率: 105.9448 cm^3
• 极化性: 40.040176 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.16
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4