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

• ChemBase编号: 553793
• 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)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C17H19N5O2/c1-20(8-7-13-9-18-21(2)11-13)16(23)12-22-17(24)15-6-4-3-5-14(15)10-19-22/h3-6,9-11H,7-8,12H2,1-2H3
• InChIKey: XCFUBIZENFZFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(1-oxophthalazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.644618
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7728503
• LogD (pH = 7.4): 0.7729509
• Log P: 0.7729522
• 摩尔折射率: 103.0454 cm^3
• 极化性: 33.591255 Å^3
• 极化表面积: 70.8 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: 0
• Log P: -0.07
• LOG S: -2.82
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5