ethyl 4-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 388017
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cn(nc1c1ccccc1F)C
• InChI: InChI=1S/C18H23FN4O2/c1-3-25-18(24)23-10-8-22(9-11-23)13-14-12-21(2)20-17(14)15-6-4-5-7-16(15)19/h4-7,12H,3,8-11,13H2,1-2H3
• InChIKey: LXJHLOFCMNBCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6519743
• LogD (pH = 7.4): 2.5303822
• Log P: 2.5683932
• 摩尔折射率: 105.1782 cm^3
• 极化性: 36.935017 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.77
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3