[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})amine

• ChemBase编号: 551412
• 分子式: C22H23FN4
• 平均质量: 362.4432232
• 单一同位素质量: 362.19067498
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNCc1n(ccc1)c1cnccc1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNCc1cccn1c1cccnc1)F
• InChI: InChI=1S/C22H23FN4/c1-3-21-15(2)20-11-17(23)10-16(22(20)26-21)12-25-14-19-7-5-9-27(19)18-6-4-8-24-13-18/h4-11,13,25-26H,3,12,14H2,1-2H3
• InChIKey: MLLFBVXKYRAIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})amine
• IUPAC传统名: [(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]({[1-(pyridin-3-yl)pyrrol-2-yl]methyl})amine
• 别名: 1-(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)-N-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 17.19301
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3584658
• LogD (pH = 7.4): 3.202806
• Log P: 4.396884
• 摩尔折射率: 117.4094 cm^3
• 极化性: 42.474434 Å^3
• 极化表面积: 45.64 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: 4.18
• LOG S: -4.75
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 5