2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2,2-diphenylpropyl)acetamide

• ChemBase编号: 676794
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCC(c1ccccc1)(c1ccccc1)C)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCC(c1ccccc1)(c1ccccc1)C
• InChI: InChI=1S/C22H26N4O/c1-15-19(16(2)26-25-15)20(23)21(27)24-14-22(3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,20H,14,23H2,1-3H3,(H,24,27)(H,25,26)
• InChIKey: NOONPPUXSRNQIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2,2-diphenylpropyl)acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2,2-diphenylpropyl)acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2,2-diphenylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.798599
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8698634
• LogD (pH = 7.4): 2.4377546
• Log P: 2.7307148
• 摩尔折射率: 119.3355 cm^3
• 极化性: 41.799747 Å^3
• 极化表面积: 83.8 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: 3
• 质子供体: 3
• Log P: 3.11
• LOG S: -4.5
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6