5-{4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 848000
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)CCn2c(ncc2)CC)CC1)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H24N6O2/c1-3-15-18-5-7-22(15)6-4-16(24)23-10-8-21(9-11-23)14-12-17(25)20(2)19-13-14/h5,7,12-13H,3-4,6,8-11H2,1-2H3
• InChIKey: OGSKDEVQXZXLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[3-(2-ethylimidazol-1-yl)propanoyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4772216
• LogD (pH = 7.4): -0.6802055
• Log P: -0.4832655
• 摩尔折射率: 95.9905 cm^3
• 极化性: 35.470848 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.04
• LOG S: -2.14
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 5