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

• ChemBase编号: 685372
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N2C(CN(c3ccc(cc3)C)CC2)C)n(nc(c1)C)CCOCC
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCN(CC1C)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-5-27-13-12-25-20(14-17(3)22-25)21(26)24-11-10-23(15-18(24)4)19-8-6-16(2)7-9-19/h6-9,14,18H,5,10-13,15H2,1-4H3
• InChIKey: XYDPZUCIHVNNHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7145066
• LogD (pH = 7.4): 2.7283587
• Log P: 2.7285383
• 摩尔折射率: 120.1029 cm^3
• 极化性: 40.694283 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.05
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6