4-(2-fluorophenyl)-2-{4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}pyrimidine

• ChemBase编号: 432423
• 分子式: C22H25FN6O2
• 平均质量: 424.4713032
• 单一同位素质量: 424.20230229
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C22H25FN6O2/c1-16-18(21(30)28-11-9-27(10-12-28)13-14-31-2)15-25-29(16)22-24-8-7-20(26-22)17-5-3-4-6-19(17)23/h3-8,15H,9-14H2,1-2H3
• InChIKey: BILWNOVUVDDJAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenyl)-2-{4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}pyrimidine
• IUPAC传统名: 4-(2-fluorophenyl)-2-{4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl}pyrimidine
• 别名: 4-(2-fluorophenyl)-2-(4-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-5-methyl-1H-pyrazol-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1201808
• LogD (pH = 7.4): 2.2183893
• Log P: 2.2878153
• 摩尔折射率: 117.1257 cm^3
• 极化性: 44.56006 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.83
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5