[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]({[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 635217
• 分子式: C21H21F2N5
• 平均质量: 381.4217464
• 单一同位素质量: 381.17650214
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C21H21F2N5/c1-27(10-9-20-24-18-8-7-15(22)11-19(18)25-20)12-14-13-28(2)26-21(14)16-5-3-4-6-17(16)23/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,25)
• InChIKey: UARJWLLXCJNWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]({[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]({[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl})methylamine
• 别名: 2-(5-fluoro-1H-benzimidazol-2-yl)-N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 12.51081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.61654216
• LogD (pH = 7.4): 2.530583
• Log P: 3.9818926
• 摩尔折射率: 116.2506 cm^3
• 极化性: 41.869473 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.18
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6