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

• ChemBase编号: 530641
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCn1nc(cc1C)C
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCn1nc(cc1C)C
• InChI: InChI=1S/C17H19N5O2/c1-12-9-13(2)21(20-12)8-7-18-16(23)11-22-17(24)15-6-4-3-5-14(15)10-19-22/h3-6,9-10H,7-8,11H2,1-2H3,(H,18,23)
• InChIKey: HECJAWDMKIFHGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.816155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.665815
• LogD (pH = 7.4): 0.66875654
• Log P: 0.66879416
• 摩尔折射率: 102.6113 cm^3
• 极化性: 33.516293 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: 0.66
• LOG S: -2.14
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5