4-methyl-2-[3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 429012
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1(nc(c2c(c1=O)cccc2)C)c1cc(C(=O)N2CC(=O)N(CC2)C)ccc1
• Canonical SMILES: CN1CCN(CC1=O)C(=O)c1cccc(c1)n1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H20N4O3/c1-14-17-8-3-4-9-18(17)21(28)25(22-14)16-7-5-6-15(12-16)20(27)24-11-10-23(2)19(26)13-24/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: MRIQRQCZQPHGPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-[3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]phthalazin-1-one
• 别名: 4-methyl-2-{3-[(4-methyl-3-oxo-1-piperazinyl)carbonyl]phenyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 18.485413
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9615289
• LogD (pH = 7.4): 0.9615289
• Log P: 0.9615289
• 摩尔折射率: 105.2736 cm^3
• 极化性: 39.131733 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.09
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2