1-cyclohexanecarbonyl-4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 545349
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(C(=O)C2CCCCC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)C(=O)C1CCCCC1)CC(C)C
• InChI: InChI=1S/C21H34N4O2/c1-4-25-19(15-18(22-25)14-16(2)3)21(27)24-12-10-23(11-13-24)20(26)17-8-6-5-7-9-17/h15-17H,4-14H2,1-3H3
• InChIKey: VHYFGEPBACBZOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 1-cyclohexanecarbonyl-4-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazine
• 别名: 1-(cyclohexylcarbonyl)-4-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7268376
• LogD (pH = 7.4): 2.7269163
• Log P: 2.7269173
• 摩尔折射率: 118.3508 cm^3
• 极化性: 40.881413 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.59
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5