2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide

• ChemBase编号: 713304
• 分子式: C19H16N6O2S
• 平均质量: 392.43434
• 单一同位素质量: 392.10554478
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C19H16N6O2S/c26-17(11-25-19(27)15-4-2-1-3-13(15)9-23-25)22-6-5-14-12-28-18(24-14)16-10-20-7-8-21-16/h1-4,7-10,12H,5-6,11H2,(H,22,26)
• InChIKey: FTKQVPNOVFCGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(1-oxophthalazin-2-yl)-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• 别名: 2-(1-oxo-2(1H)-phthalazinyl)-N-{2-[2-(2-pyrazinyl)-1,3-thiazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.4810505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.78530717
• LogD (pH = 7.4): 0.78530794
• Log P: 0.785308
• 摩尔折射率: 114.2917 cm^3
• 极化性: 39.477493 Å^3
• 极化表面积: 100.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.92
• 极化表面积: 102.66 Å^2
• 可自由旋转的化学键: 6