1-(3-phenyl-1H-pyrazole-4-carbonyl)-4-(thian-4-yl)piperazine

• ChemBase编号: 466824
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(C(=O)N2CCN(CC2)C2CCSCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H24N4OS/c24-19(17-14-20-21-18(17)15-4-2-1-3-5-15)23-10-8-22(9-11-23)16-6-12-25-13-7-16/h1-5,14,16H,6-13H2,(H,20,21)
• InChIKey: SGWGQKFYWLEIKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.799447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.018137412
• LogD (pH = 7.4): 1.7518215
• Log P: 2.3082778
• 摩尔折射率: 103.8846 cm^3
• 极化性: 40.63852 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: 1.57
• LOG S: -3.14
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3