4-(4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5,6-dimethylpyrimidine

• ChemBase编号: 578957
• 分子式: C20H23FN6
• 平均质量: 366.4352232
• 单一同位素质量: 366.19682299
• SMILES: n1(ncc(c1)CN1CCN(c2c(c(ncn2)C)C)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)CN1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C20H23FN6/c1-15-16(2)22-14-23-20(15)26-9-7-25(8-10-26)12-17-11-24-27(13-17)19-6-4-3-5-18(19)21/h3-6,11,13-14H,7-10,12H2,1-2H3
• InChIKey: PQKZODJDYYKNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5,6-dimethylpyrimidine
• IUPAC传统名: 4-(4-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}piperazin-1-yl)-5,6-dimethylpyrimidine
• 别名: 4-(4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6151766
• LogD (pH = 7.4): 3.0941362
• Log P: 3.1971416
• 摩尔折射率: 106.3379 cm^3
• 极化性: 39.533577 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.23
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4