N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 390581
• 分子式: C23H21FN4O
• 平均质量: 388.4374432
• 单一同位素质量: 388.16993953
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCc1nccnc1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(CCc1cnccn1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C23H21FN4O/c1-15-19-12-16(13-27-22(29)9-7-17-14-25-10-11-26-17)6-8-21(19)28-23(15)18-4-2-3-5-20(18)24/h2-6,8,10-12,14,28H,7,9,13H2,1H3,(H,27,29)
• InChIKey: QNXSWSVHBDQAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(pyrazin-2-yl)propanamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.746237
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9574478
• LogD (pH = 7.4): 2.957452
• Log P: 2.9574523
• 摩尔折射率: 109.9183 cm^3
• 极化性: 44.277332 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -5.95
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6