2-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 689099
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1(ncc(cc1=O)N1CCNCC1)C(C(=O)N1CCCC1)C
• Canonical SMILES: O=C(C(n1ncc(cc1=O)N1CCNCC1)C)N1CCCC1
• InChI: InChI=1S/C15H23N5O2/c1-12(15(22)19-6-2-3-7-19)20-14(21)10-13(11-17-20)18-8-4-16-5-9-18/h10-12,16H,2-9H2,1H3
• InChIKey: RLSJCSDPUMMIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-5-(piperazin-1-yl)pyridazin-3-one
• 别名: 2-(1-methyl-2-oxo-2-pyrrolidin-1-ylethyl)-5-piperazin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 16.680279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8658164
• LogD (pH = 7.4): -2.3752186
• Log P: -0.8406474
• 摩尔折射率: 85.0423 cm^3
• 极化性: 31.769762 Å^3
• 极化表面积: 68.25 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: 1
• Log P: -0.37
• LOG S: -2.42
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3