ethyl({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})(2-methylprop-2-en-1-yl)amine

• ChemBase编号: 576984
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN(CC(=C)C)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1ccc(c(c1)F)OC)CC(=C)C
• InChI: InChI=1S/C17H22FN3O/c1-5-21(10-12(2)3)11-14-9-19-20-17(14)13-6-7-16(22-4)15(18)8-13/h6-9H,2,5,10-11H2,1,3-4H3,(H,19,20)
• InChIKey: FOYIRTRIXHKLPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})(2-methylprop-2-en-1-yl)amine
• IUPAC传统名: ethyl({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})(2-methylprop-2-en-1-yl)amine
• 别名: N-ethyl-N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-2-propen-1-amine

理论计算性质

JChem

• Acid pKa: 14.471705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3745632
• LogD (pH = 7.4): 1.9745457
• Log P: 3.568352
• 摩尔折射率: 87.9252 cm^3
• 极化性: 34.426548 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 3.63
• LOG S: -2.06
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5