4-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1-phenylpiperazin-2-one

• ChemBase编号: 534265
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c(n(nc1)CCC)C)c1nc(N2CC(=O)N(CC2)c2ccccc2)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-3-11-27-16(2)18(14-23-27)19-9-10-22-21(24-19)25-12-13-26(20(28)15-25)17-7-5-4-6-8-17/h4-10,14H,3,11-13,15H2,1-2H3
• InChIKey: ISWWUKJPQKOQMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-yl]-1-phenylpiperazin-2-one
• 别名: 4-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1-phenylpiperazin-2-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.8
• 极化表面积: 67.15 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.295748
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9797213
• LogD (pH = 7.4): 2.9812002
• Log P: 2.981219
• 摩尔折射率: 120.6956 cm^3
• 极化性: 42.07858 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5