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

• ChemBase编号: 482592
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CC(=O)N(CC2)c2ccccc2)ncc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)c1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C19H20N6O/c1-14-16(12-23(2)22-14)17-8-9-20-19(21-17)24-10-11-25(18(26)13-24)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: NUNLWIJIKUWICJ-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-phenylpiperazin-2-one
• IUPAC传统名: 4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1-phenylpiperazin-2-one
• 别名: 4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1-phenylpiperazin-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): 2.0322645
• LogD (pH = 7.4): 2.0336795
• Log P: 2.0336976
• 摩尔折射率: 110.8648 cm^3
• 极化性: 38.392815 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: 2.28
• LOG S: -3.69
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3