1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-2-yl)piperazine

• ChemBase编号: 749278
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: c1(c(n(nc1C)CC)C)CN1CCN(c2cc3c(cc2)cccc3)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCN(CC1)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C22H28N4/c1-4-26-18(3)22(17(2)23-26)16-24-11-13-25(14-12-24)21-10-9-19-7-5-6-8-20(19)15-21/h5-10,15H,4,11-14,16H2,1-3H3
• InChIKey: RGVABJHPBAGCDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-2-yl)piperazine
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(naphthalen-2-yl)piperazine
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-naphthyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5077503
• LogD (pH = 7.4): 3.2322578
• Log P: 3.7579587
• 摩尔折射率: 120.9927 cm^3
• 极化性: 42.577938 Å^3
• 极化表面积: 24.3 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: 2
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.09
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4