1-cyclohexanecarbonyl-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 355331
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(C(=O)C2CCCCC2)CC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c1-3-7-16-14-17(21(2)20-16)19(25)23-12-10-22(11-13-23)18(24)15-8-5-4-6-9-15/h14-15H,3-13H2,1-2H3
• InChIKey: BQUGNVYIDLYDLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine
• IUPAC传统名: 1-cyclohexanecarbonyl-4-(2-methyl-5-propylpyrazole-3-carbonyl)piperazine
• 别名: 1-(cyclohexylcarbonyl)-4-[(1-methyl-3-propyl-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): 2.0830004
• LogD (pH = 7.4): 2.083089
• Log P: 2.0830903
• 摩尔折射率: 109.0536 cm^3
• 极化性: 37.20625 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.63
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4