1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-(naphthalen-2-yl)piperazine

• ChemBase编号: 676544
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCN(c2cc3c(cc2)cccc3)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCN(CC1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H24N4O/c1-3-19-15(2)20(23-22-19)21(26)25-12-10-24(11-13-25)18-9-8-16-6-4-5-7-17(16)14-18/h4-9,14H,3,10-13H2,1-2H3,(H,22,23)
• InChIKey: WMOBBCSRWYCGSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.702156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.564531
• LogD (pH = 7.4): 3.5683963
• Log P: 3.5684674
• 摩尔折射率: 105.7531 cm^3
• 极化性: 40.22941 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.64
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3