2-{2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 820095
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-3-15-11-22-23-20(15)16-7-6-10-25(12-16)19(27)13-26-21(28)18-9-5-4-8-17(18)14(2)24-26/h4-5,8-9,11,16H,3,6-7,10,12-13H2,1-2H3,(H,22,23)
• InChIKey: CGZJBGOYEPDFDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-methylphthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.096558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5939338
• LogD (pH = 7.4): 1.5940686
• Log P: 1.5940703
• 摩尔折射率: 108.5641 cm^3
• 极化性: 40.217857 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.49
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4