2,5-dimethyl-3-{4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyrazine

• ChemBase编号: 858223
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C19H23N7O/c1-13-12-20-14(2)18(21-13)25-7-9-26(10-8-25)19(27)16-11-15(22-23-16)17-5-4-6-24(17)3/h4-6,11-12H,7-10H2,1-3H3,(H,22,23)
• InChIKey: QCAGEBMZQGCPAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.345864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91151756
• LogD (pH = 7.4): 0.9073743
• Log P: 0.9121531
• 摩尔折射率: 104.5232 cm^3
• 极化性: 39.497982 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.18
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 3