5-(dimethylamino)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 568289
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H23N5O2/c1-20(2)16-12-17(24)23(19-13-16)14-18(25)22-10-8-21(9-11-22)15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: NXCWXHZEBRUDNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.590944
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45531327
• LogD (pH = 7.4): 0.45891294
• Log P: 0.458959
• 摩尔折射率: 98.8006 cm^3
• 极化性: 36.162357 Å^3
• 极化表面积: 59.46 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: 3
• 质子供体: 0
• Log P: -1.12
• LOG S: -2.04
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4