methyl 4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 852955
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(C(=O)N2CCN(C(=O)OC)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C16H24N4O3/c1-23-16(22)20-9-7-19(8-10-20)15(21)13-11-17-18-14(13)12-5-3-2-4-6-12/h11-12H,2-10H2,1H3,(H,17,18)
• InChIKey: GUUDXVJAHOPCRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: methyl 4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperazine-1-carboxylate
• 别名: methyl 4-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.188189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5134889
• LogD (pH = 7.4): 1.5135281
• Log P: 1.5135996
• 摩尔折射率: 86.3558 cm^3
• 极化性: 32.502934 Å^3
• 极化表面积: 78.53 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: 0.87
• LOG S: -2.28
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3