N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 559907
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC1c2c(n(nc2)c2cc(cc(c2)C)C)CCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C20H23N5O3/c1-12-6-13(2)8-14(7-12)25-17-5-3-4-16(15(17)9-22-25)23-18(26)11-24-19(27)10-21-20(24)28/h6-9,16H,3-5,10-11H2,1-2H3,(H,21,28)(H,23,26)
• InChIKey: PTAXBJXGCHITMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[1-(3,5-dimethylphenyl)-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: 11.877863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2581124
• LogD (pH = 7.4): 1.258178
• Log P: 1.2581934
• 摩尔折射率: 104.0163 cm^3
• 极化性: 39.61867 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 2.08
• LOG S: -3.76
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4