4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-1,3-dimethylpiperazin-2-one

• ChemBase编号: 640251
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(=O)c2n[nH]c(c2)COc2c(OC)cccc2)C(C(=O)N(CC1)C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCN(C(=O)C1C)C
• InChI: InChI=1S/C18H22N4O4/c1-12-17(23)21(2)8-9-22(12)18(24)14-10-13(19-20-14)11-26-16-7-5-4-6-15(16)25-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,20)
• InChIKey: REWCBHDZAHGLKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-1,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-1,3-dimethylpiperazin-2-one
• 别名: 4-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-1,3-dimethylpiperazin-2-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.068146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8060238
• LogD (pH = 7.4): 0.8051277
• Log P: 0.8060364
• 摩尔折射率: 95.8868 cm^3
• 极化性: 36.19674 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.4
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5