ethyl 2-[({1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}carbamoyl)amino]acetate

• ChemBase编号: 648837
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(c(cn1)C(NC(=O)NCC(=O)OCC)C)C)c1c(C)cccc1
• Canonical SMILES: CCOC(=O)CNC(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C18H24N4O3/c1-5-25-17(23)11-19-18(24)21-13(3)15-10-20-22(14(15)4)16-9-7-6-8-12(16)2/h6-10,13H,5,11H2,1-4H3,(H2,19,21,24)
• InChIKey: RISWSYARLVXNBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[({1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}carbamoyl)amino]acetate
• IUPAC传统名: ethyl 2-[({1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}carbamoyl)amino]acetate
• 别名: ethyl N-[({1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}amino)carbonyl]glycinate

理论计算性质

JChem

• Acid pKa: 14.61229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0039594
• LogD (pH = 7.4): 2.0040517
• Log P: 2.0040529
• 摩尔折射率: 96.1223 cm^3
• 极化性: 36.93414 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -6.01
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5