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

• ChemBase编号: 590026
• 分子式: C26H27FN4O
• 平均质量: 430.5171832
• 单一同位素质量: 430.21688972
• SMILES: n1(nc(c(c1)CN(CCc1ncccc1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(CCc1ccccn1)C)c1ccccc1C
• InChI: InChI=1S/C26H27FN4O/c1-19-8-4-5-10-24(19)31-18-21(17-30(2)15-13-22-9-6-7-14-28-22)26(29-31)20-11-12-25(32-3)23(27)16-20/h4-12,14,16,18H,13,15,17H2,1-3H3
• InChIKey: LBIDAORFPOFIFB-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-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2304268
• LogD (pH = 7.4): 3.8937316
• Log P: 5.357274
• 摩尔折射率: 126.0803 cm^3
• 极化性: 49.827126 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.96
• LOG S: -5.59
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7