1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-4-[(2-methylphenyl)methyl]piperazine

• ChemBase编号: 821336
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1cc(n(n1)C)c1cccs1)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H24N4OS/c1-16-6-3-4-7-17(16)15-24-9-11-25(12-10-24)21(26)18-14-19(23(2)22-18)20-8-5-13-27-20/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: SJLNELSSVNEJFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-4-[(2-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-[1-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-4-[(2-methylphenyl)methyl]piperazine
• 别名: 1-(2-methylbenzyl)-4-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0393634
• LogD (pH = 7.4): 3.378722
• Log P: 3.5143373
• 摩尔折射率: 121.0687 cm^3
• 极化性: 42.71045 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.83
• LOG S: -3.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4