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

• ChemBase编号: 672828
• 分子式: C25H31FN6O2
• 平均质量: 466.5510432
• 单一同位素质量: 466.24925248
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C(C)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cnn(c1C(C)C)c1ncc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C25H31FN6O2/c1-17(2)23-21(24(33)31-11-9-30(10-12-31)13-14-34-4)16-28-32(23)25-27-15-18(3)22(29-25)19-5-7-20(26)8-6-19/h5-8,15-17H,9-14H2,1-4H3
• InChIKey: YSWSRTULIBPOCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5290568
• LogD (pH = 7.4): 3.620563
• Log P: 3.6887321
• 摩尔折射率: 131.1625 cm^3
• 极化性: 49.987793 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.81
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5