4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1-[(3-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 543756
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CC(=O)N(Cc3cc(F)ccc3)CC2)ncc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)c1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C20H21FN6O/c1-14-17(12-25(2)24-14)18-6-7-22-20(23-18)27-9-8-26(19(28)13-27)11-15-4-3-5-16(21)10-15/h3-7,10,12H,8-9,11,13H2,1-2H3
• InChIKey: CAJCLIBRKYRDMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1-(3-fluorobenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.408699
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2414804
• LogD (pH = 7.4): 2.242896
• Log P: 2.2429142
• 摩尔折射率: 115.9162 cm^3
• 极化性: 39.90498 Å^3
• 极化表面积: 67.15 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: 1.87
• LOG S: -3.57
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4