4-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine

• ChemBase编号: 729065
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)c2nc(nc(c2)C)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C21H22FN5O/c1-13-10-19(25-14(2)24-13)21(28)27-9-3-4-16(12-27)20-18(11-23-26-20)15-5-7-17(22)8-6-15/h5-8,10-11,16H,3-4,9,12H2,1-2H3,(H,23,26)
• InChIKey: GNANEQTVZDZOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• IUPAC传统名: 4-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• 别名: 4-({3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-2,6-dimethylpyrimidine

理论计算性质

JChem

• Acid pKa: 14.369981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6106703
• LogD (pH = 7.4): 2.6108391
• Log P: 2.6108413
• 摩尔折射率: 106.1193 cm^3
• 极化性: 40.387466 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.94
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3