1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(thiophene-2-carbonyl)piperazine

• ChemBase编号: 512241
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CN1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C21H24N4OS/c1-15-5-6-17(12-16(15)2)20-18(13-22-23-20)14-24-7-9-25(10-8-24)21(26)19-4-3-11-27-19/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,23)
• InChIKey: SJUKVGKRBNRKAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(thiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(thiophene-2-carbonyl)piperazine
• 别名: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-thienylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 14.508235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.130303
• LogD (pH = 7.4): 4.0742607
• Log P: 4.119815
• 摩尔折射率: 111.0164 cm^3
• 极化性: 42.709576 Å^3
• 极化表面积: 52.23 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: 3.68
• LOG S: -3.98
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4