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

• ChemBase编号: 543585
• 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)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-3-24-13-10-22-20(24)16-8-11-25(12-9-16)19(27)14-26-21(28)18-7-5-4-6-17(18)15(2)23-26/h4-7,10,13,16H,3,8-9,11-12,14H2,1-2H3
• InChIKey: TVPQBVASWVGKMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.614335
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3493775
• LogD (pH = 7.4): 1.001083
• Log P: 1.031884
• 摩尔折射率: 107.4302 cm^3
• 极化性: 40.221565 Å^3
• 极化表面积: 70.8 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: 0
• Log P: 0.8
• LOG S: -2.65
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4