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

• ChemBase编号: 438618
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1c[nH]nc1c1ccc(c(c1)F)OC
• InChI: InChI=1S/C18H23FN4O3/c1-3-26-18(24)23-8-6-22(7-9-23)12-14-11-20-21-17(14)13-4-5-16(25-2)15(19)10-13/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,20,21)
• InChIKey: ZVBSYHUOHIMDOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.471802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2083449
• LogD (pH = 7.4): 2.2306068
• Log P: 2.287046
• 摩尔折射率: 96.4254 cm^3
• 极化性: 37.701065 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.35
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 3