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

• ChemBase编号: 435862
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CN1C(=O)NC(=O)C1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CN1CC(=O)NC1=O
• InChI: InChI=1S/C22H27N5O3/c1-22(2,3)14-7-9-15(10-8-14)27-18-6-4-5-17(16(18)11-23-27)24-19(28)12-26-13-20(29)25-21(26)30/h7-11,17H,4-6,12-13H2,1-3H3,(H,24,28)(H,25,29,30)
• InChIKey: CAFUIDMLCQMJQG-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-(2,4-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.617698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7762933
• LogD (pH = 7.4): 1.773813
• 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: 2.97
• LOG S: -4.72
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5