1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(thian-4-yl)piperazine

• ChemBase编号: 603383
• 分子式: C19H25FN4S
• 平均质量: 360.4920032
• 单一同位素质量: 360.17839604
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CCN(C2CCSCC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCN(CC1)C1CCSCC1)n1cccn1
• InChI: InChI=1S/C19H25FN4S/c20-17-2-3-19(24-7-1-6-21-24)16(14-17)15-22-8-10-23(11-9-22)18-4-12-25-13-5-18/h1-3,6-7,14,18H,4-5,8-13,15H2
• InChIKey: ORHXIKVWBYUTKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-4-(thian-4-yl)piperazine
• 别名: 1-[5-fluoro-2-(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): -0.34502974
• LogD (pH = 7.4): 1.2608573
• Log P: 2.842943
• 摩尔折射率: 103.682 cm^3
• 极化性: 40.12377 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: 1.96
• LOG S: -2.49
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4