N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 451896
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-12-9-14(3)23(21-12)10-13(2)20-18(25)11-24-19(26)17-8-6-5-7-16(17)15(4)22-24/h5-9,13H,10-11H2,1-4H3,(H,20,25)
• InChIKey: CHMGZNXAOPARHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.81887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92755246
• LogD (pH = 7.4): 0.93047696
• Log P: 0.9305144
• 摩尔折射率: 110.8489 cm^3
• 极化性: 37.187225 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: 0.88
• LOG S: -2.53
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5