N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 344531
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC1c2c(n(nc2)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C22H27N5O3/c1-22(2,3)14-7-9-15(10-8-14)27-18-6-4-5-17(16(18)11-24-27)25-19(28)13-26-20(29)12-23-21(26)30/h7-11,17H,4-6,12-13H2,1-3H3,(H,23,30)(H,25,28)
• InChIKey: NKJFLKLWPFUEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.872258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7763258
• LogD (pH = 7.4): 1.7763914
• Log P: 1.7764068
• 摩尔折射率: 112.5998 cm^3
• 极化性: 43.364185 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.61
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5