2-{4-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyrazine

• ChemBase编号: 724690
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H20N6O2/c1-27-17-5-3-2-4-14(17)15-12-16(23-22-15)19(26)25-10-8-24(9-11-25)18-13-20-6-7-21-18/h2-7,12-13H,8-11H2,1H3,(H,22,23)
• InChIKey: RZKGRNWAVSCUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[5-(2-methoxyphenyl)-2H-pyrazole-3-carbonyl]piperazin-1-yl}pyrazine
• 别名: 2-(4-{[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-1-piperazinyl)pyrazine

理论计算性质

JChem

• Acid pKa: 9.152854
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2679691
• LogD (pH = 7.4): 1.2607609
• Log P: 1.2681803
• 摩尔折射率: 102.2704 cm^3
• 极化性: 39.02666 Å^3
• 极化表面积: 87.24 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: 0.47
• LOG S: -4.63
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3