2-{3-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]propyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 315885
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCn1c(=O)cc(cn1)N1CCCC1
• Canonical SMILES: O=C1N(CCCn2ncc(cc2=O)N2CCCC2)C(=O)c2c1cccc2
• InChI: InChI=1S/C19H20N4O3/c24-17-12-14(21-8-3-4-9-21)13-20-23(17)11-5-10-22-18(25)15-6-1-2-7-16(15)19(22)26/h1-2,6-7,12-13H,3-5,8-11H2
• InChIKey: LZYUNGRTQDZLPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]propyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{3-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]propyl}isoindole-1,3-dione
• 别名: 2-{3-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]propyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81365734
• LogD (pH = 7.4): 0.81365776
• Log P: 0.81365776
• 摩尔折射率: 99.2007 cm^3
• 极化性: 35.801826 Å^3
• 极化表面积: 73.29 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.44
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5