1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 694690
• 分子式: C19H23FN4OS
• 平均质量: 374.4755232
• 单一同位素质量: 374.1576606
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)F)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H23FN4OS/c20-15-3-1-14(2-4-15)17-13-18(22-21-17)19(25)24-9-7-23(8-10-24)16-5-11-26-12-6-16/h1-4,13,16H,5-12H2,(H,21,22)
• InChIKey: QFCPHJXBUHMWLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.2118118
• 摩尔折射率: 103.9785 cm^3
• 极化性: 40.277916 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.408934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25122
• LogD (pH = 7.4): 1.9329321

Provided by Chembridge

• Log P: 1.18
• LOG S: -2.94
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1