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

• ChemBase编号: 602127
• 分子式: C12H16N4O
• 平均质量: 232.28164
• 单一同位素质量: 232.13241115
• SMILES: c1c(=O)n(ncc1N(C)C)CCn1cccc1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CCn1cccc1)C
• InChI: InChI=1S/C12H16N4O/c1-14(2)11-9-12(17)16(13-10-11)8-7-15-5-3-4-6-15/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: LCAKBVZHGIMSRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7076058
• LogD (pH = 7.4): 0.70760745
• Log P: 0.70760745
• 摩尔折射率: 68.2963 cm^3
• 极化性: 24.873034 Å^3
• 极化表面积: 40.84 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: 2
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.44
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4