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

• ChemBase编号: 604652
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCn1c(=O)cc(cn1)N1CCNCC1
• Canonical SMILES: O=C1N(CCn2ncc(cc2=O)N2CCNCC2)C(=O)c2c1cccc2
• InChI: InChI=1S/C18H19N5O3/c24-16-11-13(21-7-5-19-6-8-21)12-20-23(16)10-9-22-17(25)14-3-1-2-4-15(14)18(22)26/h1-4,11-12,19H,5-10H2
• InChIKey: CRVBTXRMYZLCKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2131968
• LogD (pH = 7.4): -1.7225989
• Log P: -0.18802778
• 摩尔折射率: 97.5497 cm^3
• 极化性: 35.498848 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.85
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4