2-(4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 402238
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H24N6/c1-15-4-5-17(12-16(15)2)19-18(13-23-24-19)14-25-8-10-26(11-9-25)20-21-6-3-7-22-20/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,24)
• InChIKey: WCMALPDIXDQUFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 14.508236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.821313
• LogD (pH = 7.4): 3.4412782
• Log P: 3.7722604
• 摩尔折射率: 106.2936 cm^3
• 极化性: 40.58411 Å^3
• 极化表面积: 60.94 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.98
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4