2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 530422
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1c(=O)n(ncc1N1CCCCC1)CCn1c(ncc1)C
• Canonical SMILES: O=c1cc(cnn1CCn1ccnc1C)N1CCCCC1
• InChI: InChI=1S/C15H21N5O/c1-13-16-5-8-18(13)9-10-20-15(21)11-14(12-17-20)19-6-3-2-4-7-19/h5,8,11-12H,2-4,6-7,9-10H2,1H3
• InChIKey: KWNYWTWNJBSFCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5-piperidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5289391
• LogD (pH = 7.4): 0.24153918
• Log P: 0.4826842
• 摩尔折射率: 83.075 cm^3
• 极化性: 30.547503 Å^3
• 极化表面积: 53.73 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: 3
• 质子供体: 0
• Log P: 0.32
• LOG S: -2.88
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4