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

• ChemBase编号: 665676
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)Cn1c(=O)c2c(cn1)cccc2)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)Cn1ncc2c(c1=O)cccc2)C)C
• InChI: InChI=1S/C19H23N5O2/c1-5-23-14(4)18(13(3)22-23)12(2)21-17(25)11-24-19(26)16-9-7-6-8-15(16)10-20-24/h6-10,12H,5,11H2,1-4H3,(H,21,25)
• InChIKey: NNQXMDGWDTZHKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.589705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3630604
• LogD (pH = 7.4): 1.3649056
• Log P: 1.3649294
• 摩尔折射率: 112.3023 cm^3
• 极化性: 37.1056 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: 1.12
• LOG S: -2.73
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5