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

• ChemBase编号: 641516
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C22H22N4O4/c1-29-19-9-5-6-10-20(19)30-15-16-13-18(24-23-16)22(28)25-11-12-26(21(27)14-25)17-7-3-2-4-8-17/h2-10,13H,11-12,14-15H2,1H3,(H,23,24)
• InChIKey: GUNLGRAROOIEBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.8943303
• Log P: 1.8952307
• 摩尔折射率: 111.1705 cm^3
• 极化性: 42.06081 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.072173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.895218

Provided by Chembridge

• Log P: 3.25
• LOG S: -4.56
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1