5-(morpholin-4-yl)-2-(pyrrolidin-3-ylmethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 588076
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1c(=O)n(ncc1N1CCOCC1)CC1CNCC1
• Canonical SMILES: O=c1cc(cnn1CC1CNCC1)N1CCOCC1
• InChI: InChI=1S/C13H20N4O2/c18-13-7-12(16-3-5-19-6-4-16)9-15-17(13)10-11-1-2-14-8-11/h7,9,11,14H,1-6,8,10H2
• InChIKey: NTVPUNPMCXVNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-yl)-2-(pyrrolidin-3-ylmethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(morpholin-4-yl)-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one
• 别名: 5-morpholin-4-yl-2-(pyrrolidin-3-ylmethyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.155163
• LogD (pH = 7.4): -4.039882
• Log P: -0.91482705
• 摩尔折射率: 73.9009 cm^3
• 极化性: 27.563408 Å^3
• 极化表面积: 57.17 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: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.15
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3