4-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1-phenylpiperazin-2-one

• ChemBase编号: 594749
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(cn(nc1)C)c1nc(N2CC(=O)N(CC2)c2ccccc2)ncc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)c1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C18H18N6O/c1-22-12-14(11-20-22)16-7-8-19-18(21-16)23-9-10-24(17(25)13-23)15-5-3-2-4-6-15/h2-8,11-12H,9-10,13H2,1H3
• InChIKey: NXEVMZHRSLRBIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-1-phenylpiperazin-2-one
• 别名: 4-[4-(1-methyl-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): 1.9010608
• LogD (pH = 7.4): 1.9023114
• Log P: 1.9023274
• 摩尔折射率: 106.2733 cm^3
• 极化性: 36.63058 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: 2.31
• LOG S: -3.61
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3