1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2-methyl-4-phenylpiperazine

• ChemBase编号: 861034
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N2C(CN(CC2)c2ccccc2)C)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCN(CC1C)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-16-15-25(18-6-4-3-5-7-18)12-13-26(16)22(27)21-14-20(23-24-21)17-8-10-19(28-2)11-9-17/h3-11,14,16H,12-13,15H2,1-2H3,(H,23,24)
• InChIKey: BONMWLDMVVEHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2-methyl-4-phenylpiperazine
• IUPAC传统名: 1-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]-2-methyl-4-phenylpiperazine
• 别名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-2-methyl-4-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 9.424988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5202842
• LogD (pH = 7.4): 3.5215948
• Log P: 3.5256426
• 摩尔折射率: 110.6895 cm^3
• 极化性: 42.662117 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.44
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4