5-(pyrrolidin-1-yl)-2-(pyrrolidin-3-ylmethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 530574
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1c(=O)n(ncc1N1CCCC1)CC1CNCC1
• Canonical SMILES: O=c1cc(cnn1CC1CNCC1)N1CCCC1
• InChI: InChI=1S/C13H20N4O/c18-13-7-12(16-5-1-2-6-16)9-15-17(13)10-11-3-4-14-8-11/h7,9,11,14H,1-6,8,10H2
• InChIKey: BQWZPLCHLRQVDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyrrolidin-1-yl)-2-(pyrrolidin-3-ylmethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(pyrrolidin-1-yl)-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one
• 别名: 5-pyrrolidin-1-yl-2-(pyrrolidin-3-ylmethyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5308657
• LogD (pH = 7.4): -3.4155843
• Log P: -0.29052913
• 摩尔折射率: 72.3674 cm^3
• 极化性: 26.849554 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3