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

• ChemBase编号: 449295
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(CCC1CCOCC1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(CCC1CCOCC1)C)c1ccccc1
• InChI: InChI=1S/C25H30FN3O2/c1-28(13-10-19-11-14-31-15-12-19)17-20-18-29(21-6-4-3-5-7-21)27-25(20)23-9-8-22(30-2)16-24(23)26/h3-9,16,18-19H,10-15,17H2,1-2H3
• InChIKey: WEKBBXVAQHELNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4753422
• LogD (pH = 7.4): 2.8916066
• Log P: 4.806969
• 摩尔折射率: 122.3777 cm^3
• 极化性: 48.602303 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 4.84
• LOG S: -4.82
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7