7-fluoro-2-methyl-3-{2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}-1H-indole

• ChemBase编号: 339628
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CCN1CCN(c2nccnc2)CC1)C
• Canonical SMILES: Cc1[nH]c2c(c1CCN1CCN(CC1)c1cnccn1)cccc2F
• InChI: InChI=1S/C19H22FN5/c1-14-15(16-3-2-4-17(20)19(16)23-14)5-8-24-9-11-25(12-10-24)18-13-21-6-7-22-18/h2-4,6-7,13,23H,5,8-12H2,1H3
• InChIKey: PDAMAMGDWGZLLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-3-{2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}-1H-indole
• IUPAC传统名: 7-fluoro-2-methyl-3-{2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}-1H-indole
• 别名: 7-fluoro-2-methyl-3-{2-[4-(2-pyrazinyl)-1-piperazinyl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 15.573125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.061284497
• LogD (pH = 7.4): 1.8269142
• Log P: 2.5416815
• 摩尔折射率: 98.3566 cm^3
• 极化性: 37.657158 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.35
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4