3-[4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-2,5-dimethylpyrazine

• ChemBase编号: 314318
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(C(=O)N2CCN(c3nc(cnc3C)C)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C20H28N6O/c1-14-12-21-15(2)19(23-14)25-8-10-26(11-9-25)20(27)17-13-22-24-18(17)16-6-4-3-5-7-16/h12-13,16H,3-11H2,1-2H3,(H,22,24)
• InChIKey: IBWHKXVKPUADDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-2,5-dimethylpyrazine
• IUPAC传统名: 3-[4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-2,5-dimethylpyrazine
• 别名: 3-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-1-piperazinyl}-2,5-dimethylpyrazine

理论计算性质

JChem

• Acid pKa: 11.188209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9797121
• LogD (pH = 7.4): 1.9803088
• Log P: 1.9803874
• 摩尔折射率: 106.1422 cm^3
• 极化性: 39.338703 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.68
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3