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

• ChemBase编号: 624298
• 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)COc2cc(OC)ccc2)C(C(=O)N(CC1)C)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCN(C(=O)C1C)C
• InChI: InChI=1S/C18H22N4O4/c1-12-17(23)21(2)7-8-22(12)18(24)16-9-13(19-20-16)11-26-15-6-4-5-14(10-15)25-3/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,19,20)
• InChIKey: IBQVXNMVGSPPRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.068192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8060238
• LogD (pH = 7.4): 0.8051278
• Log P: 0.8060364
• 摩尔折射率: 95.8868 cm^3
• 极化性: 36.195274 Å^3
• 极化表面积: 87.76 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: 1
• Log P: -0.87
• LOG S: -2.38
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5