4-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-2-ethyl-1-(propan-2-yl)piperazine

• ChemBase编号: 657260
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCN(C(C1)CC)C(C)C)C
• InChI: InChI=1S/C18H32N4O2/c1-6-16-13-20(8-9-21(16)14(3)4)18(23)17-12-15(5)19-22(17)10-11-24-7-2/h12,14,16H,6-11,13H2,1-5H3
• InChIKey: DMOQSQJKPCKMHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-2-ethyl-1-(propan-2-yl)piperazine
• IUPAC传统名: 4-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-2-ethyl-1-isopropylpiperazine
• 别名: 4-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-2-ethyl-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7201413
• LogD (pH = 7.4): 1.0243169
• Log P: 1.619902
• 摩尔折射率: 108.2546 cm^3
• 极化性: 37.0918 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.51
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7