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

• ChemBase编号: 825691
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)N2CCN(c3nccnc3)CC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H20N6O2/c1-27-17-5-3-2-4-16(17)25-14-15(12-22-25)19(26)24-10-8-23(9-11-24)18-13-20-6-7-21-18/h2-7,12-14H,8-11H2,1H3
• InChIKey: ZPPGOZLKOXPFSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0966252
• LogD (pH = 7.4): 1.0967366
• Log P: 1.096738
• 摩尔折射率: 102.303 cm^3
• 极化性: 38.353386 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 0.82
• LOG S: -2.56
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4