2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 466723
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O2/c1-12-8-13(2)24(20-12)15-9-22(10-15)18(25)11-23-19(26)17-7-5-4-6-16(17)14(3)21-23/h4-8,15H,9-11H2,1-3H3
• InChIKey: PXTGVSWFGJCTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.576476
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6231623
• LogD (pH = 7.4): 0.6258235
• Log P: 0.62585753
• 摩尔折射率: 109.028 cm^3
• 极化性: 36.466133 Å^3
• 极化表面积: 70.8 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: 0.71
• LOG S: -2.37
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3