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

• ChemBase编号: 502725
• 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)c1ccc(cc1)O)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C18H22N4O4/c1-2-26-18(25)22-9-7-13(8-10-22)19-17(24)16-11-15(20-21-16)12-3-5-14(23)6-4-12/h3-6,11,13,23H,2,7-10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: IZOFYUBETQAVMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.148202
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2309387
• LogD (pH = 7.4): 1.2234604
• Log P: 1.2310572
• 摩尔折射率: 96.4376 cm^3
• 极化性: 37.449898 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: 0.19
• LOG S: -2.71
• 极化表面积: 107.55 Å^2
• 可自由旋转的化学键: 5