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

• ChemBase编号: 525887
• 分子式: C16H22FN3O
• 平均质量: 291.3637832
• 单一同位素质量: 291.17469056
• SMILES: c1(cn(nc1)CC)CN(Cc1cc(c(cc1)OC)F)CC
• Canonical SMILES: CCN(Cc1cnn(c1)CC)Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C16H22FN3O/c1-4-19(11-14-9-18-20(5-2)12-14)10-13-6-7-16(21-3)15(17)8-13/h6-9,12H,4-5,10-11H2,1-3H3
• InChIKey: CCCMGGFJHZPBHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl][(3-fluoro-4-methoxyphenyl)methyl]amine
• IUPAC传统名: ethyl[(1-ethylpyrazol-4-yl)methyl][(3-fluoro-4-methoxyphenyl)methyl]amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(3-fluoro-4-methoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.57104254
• LogD (pH = 7.4): 2.2802546
• Log P: 2.7656224
• 摩尔折射率: 94.2935 cm^3
• 极化性: 31.389727 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.69
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7