1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-4-(thian-4-yl)piperazine

• ChemBase编号: 581535
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: n1(nccc1)c1cc(CN2CCN(C3CCSCC3)CC2)ccc1
• Canonical SMILES: S1CCC(CC1)N1CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H26N4S/c1-3-17(15-19(4-1)23-8-2-7-20-23)16-21-9-11-22(12-10-21)18-5-13-24-14-6-18/h1-4,7-8,15,18H,5-6,9-14,16H2
• InChIKey: AEOZHXQEKKNLPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5070878
• LogD (pH = 7.4): 1.0827072
• Log P: 2.7002409
• 摩尔折射率: 103.4656 cm^3
• 极化性: 40.511936 Å^3
• 极化表面积: 24.3 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: 1.91
• LOG S: -2.32
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4