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

• ChemBase编号: 550581
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1(c(c(cn1)C(NC(=O)NCCC(=O)OCC)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CCOC(=O)CCNC(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H26N4O3/c1-4-29-21(27)12-13-23-22(28)25-15(2)19-14-24-26(16(19)3)20-11-7-9-17-8-5-6-10-18(17)20/h5-11,14-15H,4,12-13H2,1-3H3,(H2,23,25,28)
• InChIKey: PTZNHZHANWLCCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.871659
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7170281
• LogD (pH = 7.4): 2.71712
• Log P: 2.7171211
• 摩尔折射率: 112.2307 cm^3
• 极化性: 44.51222 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: 3.88
• LOG S: -7.25
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6