1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(thian-4-yl)piperazine

• ChemBase编号: 845165
• 分子式: C21H30N4S
• 平均质量: 370.5547
• 单一同位素质量: 370.21911798
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCN(C2CCSCC2)CC1
• Canonical SMILES: Cc1ccc(cc1c1n[nH]cc1CN1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C21H30N4S/c1-16-3-4-17(2)20(13-16)21-18(14-22-23-21)15-24-7-9-25(10-8-24)19-5-11-26-12-6-19/h3-4,13-14,19H,5-12,15H2,1-2H3,(H,22,23)
• InChIKey: RRDQCCAPKOCWCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(thian-4-yl)piperazine
• 别名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• Acid pKa: 14.4866295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7670725
• LogD (pH = 7.4): 2.3526511
• Log P: 3.978525
• 摩尔折射率: 113.6379 cm^3
• 极化性: 44.74612 Å^3
• 极化表面积: 35.16 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: 2.94
• LOG S: -3.4
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4