ethyl 2-[4-({[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}amino)phenyl]acetate

• ChemBase编号: 494047
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(NC(=O)Nc2ccc(CC(=O)OCC)cc2)C)c([nH]nc1C)C
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H24N4O3/c1-5-25-16(23)10-14-6-8-15(9-7-14)20-18(24)19-11(2)17-12(3)21-22-13(17)4/h6-9,11H,5,10H2,1-4H3,(H,21,22)(H2,19,20,24)
• InChIKey: GBHKQSLGIPEPND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-({[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}amino)phenyl]acetate
• IUPAC传统名: ethyl 2-[4-({[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}amino)phenyl]acetate
• 别名: ethyl {4-[({[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}carbonyl)amino]phenyl}acetate

理论计算性质

JChem

• Acid pKa: 13.504928
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0149848
• LogD (pH = 7.4): 2.017666
• Log P: 2.0177007
• 摩尔折射率: 97.7797 cm^3
• 极化性: 36.254593 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.53
• LOG S: -3.87
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7