N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 765361
• 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)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H25N5O2/c1-14-15-7-5-6-8-16(15)19(27)25(23-14)12-18(26)22-17(20(2,3)4)11-24-10-9-21-13-24/h5-10,13,17H,11-12H2,1-4H3,(H,22,26)
• InChIKey: DTIHNZNCCIVXSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.090228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0109779
• LogD (pH = 7.4): 1.4753488
• Log P: 1.5424249
• 摩尔折射率: 103.4495 cm^3
• 极化性: 39.18683 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: 0.81
• LOG S: -2.57
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6