ethyl 5-[(4-carbamoylpiperidin-1-yl)methyl]-1-(4-methylphenyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 457498
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(cnn1c1ccc(cc1)C)C(=O)OCC)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCC(CC1)C(=O)N)c1ccc(cc1)C
• InChI: InChI=1S/C20H26N4O3/c1-3-27-20(26)17-12-22-24(16-6-4-14(2)5-7-16)18(17)13-23-10-8-15(9-11-23)19(21)25/h4-7,12,15H,3,8-11,13H2,1-2H3,(H2,21,25)
• InChIKey: WFSYUAKELJJDAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(4-carbamoylpiperidin-1-yl)methyl]-1-(4-methylphenyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-[(4-carbamoylpiperidin-1-yl)methyl]-1-(4-methylphenyl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[4-(aminocarbonyl)-1-piperidinyl]methyl}-1-(4-methylphenyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.560733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5673501
• LogD (pH = 7.4): 1.9195997
• Log P: 2.0603366
• 摩尔折射率: 104.8591 cm^3
• 极化性: 40.331444 Å^3
• 极化表面积: 90.45 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: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.8
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 5