1-{5-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 729344
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CCN(c2nc(c3ccccc3)ccn2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)N1CCN(CC1)c1nccc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N6O2/c1-14(27)17-13-18(24-23-17)19(28)25-9-11-26(12-10-25)20-21-8-7-16(22-20)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,23,24)
• InChIKey: ZJIPOHORAOWRRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-(5-{[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 7.8357882
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9565079
• LogD (pH = 7.4): 1.8336427
• Log P: 1.9655124
• 摩尔折射率: 106.4486 cm^3
• 极化性: 40.25368 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.29
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4