ethyl[(3-fluoro-2-methylphenyl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 573147
• 分子式: C15H20FN3
• 平均质量: 261.3378032
• 单一同位素质量: 261.16412588
• SMILES: c1(cn(nc1)C)CN(Cc1c(c(F)ccc1)C)CC
• Canonical SMILES: CCN(Cc1cccc(c1C)F)Cc1cnn(c1)C
• InChI: InChI=1S/C15H20FN3/c1-4-19(10-13-8-17-18(3)9-13)11-14-6-5-7-15(16)12(14)2/h5-9H,4,10-11H2,1-3H3
• InChIKey: HGRNTLSDULIZKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(3-fluoro-2-methylphenyl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ethyl[(3-fluoro-2-methylphenyl)methyl][(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-(3-fluoro-2-methylbenzyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• Log P: 3.079907
• 摩尔折射率: 88.1229 cm^3
• 极化性: 28.791346 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.66537225
• LogD (pH = 7.4): 2.4226015

Provided by Chembridge

• Log P: 2.84
• LOG S: -2.52
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0