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

• ChemBase编号: 418694
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCNC(C1)c1ccccc1)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C20H25N5O2/c26-19-12-17(23-9-4-5-10-23)13-22-25(19)15-20(27)24-11-8-21-18(14-24)16-6-2-1-3-7-16/h1-3,6-7,12-13,18,21H,4-5,8-11,14-15H2
• InChIKey: OGUYTEKZPLWLGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3323259
• LogD (pH = 7.4): 0.15809792
• Log P: 0.37482855
• 摩尔折射率: 104.8312 cm^3
• 极化性: 39.49214 Å^3
• 极化表面积: 68.25 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: 0.56
• LOG S: -2.36
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4