2-(4-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 597627
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H21FN6O/c1-27-15-3-4-16(17(20)11-15)18-14(12-23-24-18)13-25-7-9-26(10-8-25)19-21-5-2-6-22-19/h2-6,11-12H,7-10,13H2,1H3,(H,23,24)
• InChIKey: GTFHXWBDSPXRBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 14.208095
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.307685
• LogD (pH = 7.4): 2.60886
• Log P: 2.7304485
• 摩尔折射率: 102.8908 cm^3
• 极化性: 39.205807 Å^3
• 极化表面积: 70.17 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: 1
• Log P: 1.75
• LOG S: -3.4
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 4