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

• ChemBase编号: 378205
• 分子式: C24H26FN5O
• 平均质量: 419.4945432
• 单一同位素质量: 419.2121387
• SMILES: n1(nc(c(c1)CN(CCc1c[nH]nc1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(CCc1c[nH]nc1)C)c1ccccc1C
• InChI: InChI=1S/C24H26FN5O/c1-17-6-4-5-7-22(17)30-16-20(15-29(2)11-10-18-13-26-27-14-18)24(28-30)19-8-9-23(31-3)21(25)12-19/h4-9,12-14,16H,10-11,15H2,1-3H3,(H,26,27)
• InChIKey: MHJFQEFDYPHILX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.517558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6245631
• LogD (pH = 7.4): 3.194577
• Log P: 4.849307
• 摩尔折射率: 122.5024 cm^3
• 极化性: 47.50907 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.08
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7