4-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1-methylpiperazin-2-one

• ChemBase编号: 760857
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(N2CC(=O)N(CC2)C)ncc1
• Canonical SMILES: CN1CCN(CC1=O)c1nccc(n1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-14-19(15(2)26(23-14)16-7-5-4-6-8-16)17-9-10-21-20(22-17)25-12-11-24(3)18(27)13-25/h4-10H,11-13H2,1-3H3
• InChIKey: YCYKFUHWZYCSDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.489935
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.231645
• LogD (pH = 7.4): 2.2332385
• Log P: 2.233259
• 摩尔折射率: 105.6952 cm^3
• 极化性: 40.93121 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: 2.16
• LOG S: -3.69
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3