4-methyl-2-{2-oxo-2-[4-(pyridin-3-yl)piperazin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 611665
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CCN(CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccnc1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H21N5O2/c1-15-17-6-2-3-7-18(17)20(27)25(22-15)14-19(26)24-11-9-23(10-12-24)16-5-4-8-21-13-16/h2-8,13H,9-12,14H2,1H3
• InChIKey: LBIYVJOWZWHIAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-oxo-2-[4-(pyridin-3-yl)piperazin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-{2-oxo-2-[4-(pyridin-3-yl)piperazin-1-yl]ethyl}phthalazin-1-one
• 别名: 4-methyl-2-{2-oxo-2-[4-(3-pyridinyl)-1-piperazinyl]ethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.589793
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4098946
• LogD (pH = 7.4): 0.6919532
• Log P: 0.69767034
• 摩尔折射率: 102.9849 cm^3
• 极化性: 38.205605 Å^3
• 极化表面积: 69.11 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: 0
• Log P: 0.27
• LOG S: -3.39
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3