1-[4-(1H-pyrazol-3-yl)benzoyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 553283
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H24N4OS/c24-19(16-3-1-15(2-4-16)18-5-8-20-21-18)23-11-9-22(10-12-23)17-6-13-25-14-7-17/h1-5,8,17H,6-7,9-14H2,(H,20,21)
• InChIKey: JDLUBNGWIQFQAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10766326
• LogD (pH = 7.4): 1.8186954
• Log P: 2.3082778
• 摩尔折射率: 103.8846 cm^3
• 极化性: 40.6297 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.94
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3