1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(thiophene-2-carbonyl)piperazine

• ChemBase编号: 626060
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(C(=O)N2CCN(C(=O)c3sccc3)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C19H24N4O2S/c24-18(15-13-20-21-17(15)14-5-2-1-3-6-14)22-8-10-23(11-9-22)19(25)16-7-4-12-26-16/h4,7,12-14H,1-3,5-6,8-11H2,(H,20,21)
• InChIKey: LAQFQQXSYVTSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(thiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(thiophene-2-carbonyl)piperazine
• 别名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-(2-thienylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 11.1882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6612537
• LogD (pH = 7.4): 2.6612928
• Log P: 2.6613643
• 摩尔折射率: 102.2926 cm^3
• 极化性: 37.999046 Å^3
• 极化表面积: 69.3 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: 1.8
• LOG S: -3.45
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3