ethyl 4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 419373
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1n[nH]c(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C19H24N4O5/c1-3-27-19(25)23-9-7-22(8-10-23)18(24)17-11-14(20-21-17)13-28-16-6-4-5-15(12-16)26-2/h4-6,11-12H,3,7-10,13H2,1-2H3,(H,20,21)
• InChIKey: OALPTXZCLWPMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.081393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3405049
• LogD (pH = 7.4): 1.3396358
• Log P: 1.3405173
• 摩尔折射率: 102.3552 cm^3
• 极化性: 38.75648 Å^3
• 极化表面积: 96.99 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: 2.55
• LOG S: -4.73
• 极化表面积: 96.99 Å^2
• 可自由旋转的化学键: 4