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

• ChemBase编号: 447086
• 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)Nc1n(nc(c1)C)C(CC)CC
• Canonical SMILES: CCC(n1nc(cc1NC(=O)Cn1nc(C)c2c(c1=O)cccc2)C)CC
• InChI: InChI=1S/C20H25N5O2/c1-5-15(6-2)25-18(11-13(3)22-25)21-19(26)12-24-20(27)17-10-8-7-9-16(17)14(4)23-24/h7-11,15H,5-6,12H2,1-4H3,(H,21,26)
• InChIKey: DVZVOAXRPQVGCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.538959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4373589
• LogD (pH = 7.4): 2.4379056
• Log P: 2.4379444
• 摩尔折射率: 116.2185 cm^3
• 极化性: 39.013496 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: 1.74
• LOG S: -3.36
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6