1-phenyl-4-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one

• ChemBase编号: 681470
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2CC(=O)N(CC2)c2ccccc2)ncc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)c1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H22N6O/c1-14-19(15(2)24(3)23-14)17-9-10-21-20(22-17)25-11-12-26(18(27)13-25)16-7-5-4-6-8-16/h4-10H,11-13H2,1-3H3
• InChIKey: FLKWDHSKHFEUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one
• IUPAC传统名: 1-phenyl-4-[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one
• 别名: 1-phenyl-4-[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.295748
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.230927
• LogD (pH = 7.4): 2.2332294
• Log P: 2.233259
• 摩尔折射率: 116.0145 cm^3
• 极化性: 40.155262 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 2.25
• LOG S: -3.76
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3