1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 639441
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: N1(C(CN(c2ncccn2)CC1)C(=O)O)C(=O)c1cc(n[nH]1)c1ccccc1
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)c1[nH]nc(c1)c1ccccc1)c1ncccn1
• InChI: InChI=1S/C19H18N6O3/c26-17(15-11-14(22-23-15)13-5-2-1-3-6-13)25-10-9-24(12-16(25)18(27)28)19-20-7-4-8-21-19/h1-8,11,16H,9-10,12H2,(H,22,23)(H,27,28)
• InChIKey: KLHWAHRBSOPCFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-(5-phenyl-2H-pyrazole-3-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.800059
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.4846444
• LogD (pH = 7.4): -1.7208519
• Log P: 1.0738881
• 摩尔折射率: 102.2477 cm^3
• 极化性: 38.88276 Å^3
• 极化表面积: 115.31 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: 6
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.46
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 4