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

• ChemBase编号: 582695
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCc1nn(c2c1cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)Cn1ncc3c(c1=O)cccc3)nn2C
• InChI: InChI=1S/C20H19N5O2/c1-13-7-8-18-16(9-13)17(23-24(18)2)11-21-19(26)12-25-20(27)15-6-4-3-5-14(15)10-22-25/h3-10H,11-12H2,1-2H3,(H,21,26)
• InChIKey: AWRGAGLPKNVRMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.327036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8743795
• LogD (pH = 7.4): 1.8743856
• Log P: 1.8743861
• 摩尔折射率: 114.2404 cm^3
• 极化性: 39.144997 Å^3
• 极化表面积: 79.59 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: 1.54
• LOG S: -3.15
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4