1-(4-methoxyphenyl)-2,2-dimethyl-4-(3-methyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 835942
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2CC(N(CC2)c2ccc(cc2)OC)(C)C)[nH]nc(c1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-13-11-16(20-19-13)17(23)21-9-10-22(18(2,3)12-21)14-5-7-15(24-4)8-6-14/h5-8,11H,9-10,12H2,1-4H3,(H,19,20)
• InChIKey: BWYDEMAJAACOJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.84489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8905815
• LogD (pH = 7.4): 1.9028176
• Log P: 1.9045137
• 摩尔折射率: 95.155 cm^3
• 极化性: 35.315716 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3