N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 715404
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)NCc1c(n(nc1)C)C
• Canonical SMILES: O=C(Cn1nc(c2ccccc2)c2c(c1=O)cccc2)NCc1cnn(c1C)C
• InChI: InChI=1S/C22H21N5O2/c1-15-17(13-24-26(15)2)12-23-20(28)14-27-22(29)19-11-7-6-10-18(19)21(25-27)16-8-4-3-5-9-16/h3-11,13H,12,14H2,1-2H3,(H,23,28)
• InChIKey: LJIFYDTYDACVCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(1-oxo-4-phenylphthalazin-2-yl)acetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(1-oxo-4-phenyl-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.693513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2067873
• LogD (pH = 7.4): 2.2070239
• Log P: 2.207027
• 摩尔折射率: 122.5349 cm^3
• 极化性: 41.225876 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 1.4
• LOG S: -3.22
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5