ethyl 3-[({1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}carbamoyl)amino]propanoate

• ChemBase编号: 440169
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(c(cn1)C(NC(=O)NCCC(=O)OCC)C)C)c1c(C)cccc1
• Canonical SMILES: CCOC(=O)CCNC(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C19H26N4O3/c1-5-26-18(24)10-11-20-19(25)22-14(3)16-12-21-23(15(16)4)17-9-7-6-8-13(17)2/h6-9,12,14H,5,10-11H2,1-4H3,(H2,20,22,25)
• InChIKey: JWDKKBADSDEWSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[({1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}carbamoyl)amino]propanoate
• IUPAC传统名: ethyl 3-[({1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}carbamoyl)amino]propanoate
• 别名: ethyl N-[({1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}amino)carbonyl]-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.845127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.240972
• LogD (pH = 7.4): 2.2410645
• Log P: 2.2410657
• 摩尔折射率: 100.8217 cm^3
• 极化性: 38.773098 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.21
• LOG S: -6.51
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6