2-methyl-5-{4-[4-(morpholin-4-yl)benzoyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 607725
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H25N5O3/c1-22-19(26)14-18(15-21-22)23-6-8-25(9-7-23)20(27)16-2-4-17(5-3-16)24-10-12-28-13-11-24/h2-5,14-15H,6-13H2,1H3
• InChIKey: UPYGOCSXHSERHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[4-(morpholin-4-yl)benzoyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[4-(morpholin-4-yl)benzoyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[4-(4-morpholinyl)benzoyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.420056
• LogD (pH = 7.4): 0.42005816
• Log P: 0.42005816
• 摩尔折射率: 109.0467 cm^3
• 极化性: 39.613495 Å^3
• 极化表面积: 68.69 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: 0
• Log P: -0.26
• LOG S: -3.09
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3