ethyl 4-[3-(2-hydroxyphenyl)-1H-pyrazole-5-amido]piperidine-1-carboxylate

• ChemBase编号: 787778
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H22N4O4/c1-2-26-18(25)22-9-7-12(8-10-22)19-17(24)15-11-14(20-21-15)13-5-3-4-6-16(13)23/h3-6,11-12,23H,2,7-10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: BDUYGLWPQPWFRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(2-hydroxyphenyl)-1H-pyrazole-5-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(2-hydroxyphenyl)-2H-pyrazole-3-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.814984
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2308402
• LogD (pH = 7.4): 1.2148274
• Log P: 1.2310572
• 摩尔折射率: 96.4376 cm^3
• 极化性: 37.457134 Å^3
• 极化表面积: 107.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.07
• LOG S: -2.48
• 极化表面积: 107.55 Å^2
• 可自由旋转的化学键: 5