2-[4-(1H-pyrazol-1-yl)phenyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 655590
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(N2CCN(C(C(=O)O)c3ccc(n4nccc4)cc3)CC2)ncccn1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)n1cccn1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H20N6O2/c26-18(27)17(15-3-5-16(6-4-15)25-10-2-9-22-25)23-11-13-24(14-12-23)19-20-7-1-8-21-19/h1-10,17H,11-14H2,(H,26,27)
• InChIKey: MKMSQHFFZXTQIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-pyrazol-1-yl)phenyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: [4-(pyrazol-1-yl)phenyl][4-(pyrimidin-2-yl)piperazin-1-yl]acetic acid
• 别名: [4-(1H-pyrazol-1-yl)phenyl](4-pyrimidin-2-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.44610238
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.54101974
• LogD (pH = 7.4): -0.6031745
• Log P: -0.54121935
• 摩尔折射率: 101.9512 cm^3
• 极化性: 38.70631 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -6.14
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5