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

• ChemBase编号: 770071
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1c(=O)n(ncc1N(C)C)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C13H19N5O/c1-4-12-14-5-6-17(12)7-8-18-13(19)9-11(10-15-18)16(2)3/h5-6,9-10H,4,7-8H2,1-3H3
• InChIKey: ILKOVFFJKUVRQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[2-(2-ethylimidazol-1-yl)ethyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6600314
• LogD (pH = 7.4): 0.13812561
• Log P: 0.3328539
• 摩尔折射率: 75.5599 cm^3
• 极化性: 27.595072 Å^3
• 极化表面积: 53.73 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: 3
• 质子供体: 0
• Log P: 0.21
• LOG S: -2.6
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5