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

• ChemBase编号: 849504
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C20H25N5O2/c1-5-24-15(4)16(13(2)22-24)10-11-21-19(26)12-25-20(27)18-9-7-6-8-17(18)14(3)23-25/h6-9H,5,10-12H2,1-4H3,(H,21,26)
• InChIKey: UBAOQCREPCLQOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.99781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0798252
• LogD (pH = 7.4): 1.0821313
• Log P: 1.0821607
• 摩尔折射率: 116.4573 cm^3
• 极化性: 38.94377 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.67
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6