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

• ChemBase编号: 846443
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C20H23N5O3/c26-18-12-17(22-8-4-5-9-22)13-21-25(18)15-19(27)23-10-11-24(20(28)14-23)16-6-2-1-3-7-16/h1-3,6-7,12-13H,4-5,8-11,14-15H2
• InChIKey: FUEHKFOTJZWDBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093937
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2686571
• LogD (pH = 7.4): -0.26865697
• Log P: -0.26865697
• 摩尔折射率: 105.3018 cm^3
• 极化性: 39.198505 Å^3
• 极化表面积: 76.53 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: 0
• Log P: 0.34
• LOG S: -3.58
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4