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

• ChemBase编号: 380801
• 分子式: C25H26FN5O
• 平均质量: 431.5052432
• 单一同位素质量: 431.2121387
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)CN(C(c1ncncc1)C)C
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(C(c1ccncn1)C)C)c1ccccc1C
• InChI: InChI=1S/C25H26FN5O/c1-17-7-5-6-8-23(17)31-15-20(14-30(3)18(2)22-11-12-27-16-28-22)25(29-31)19-9-10-24(32-4)21(26)13-19/h5-13,15-16,18H,14H2,1-4H3
• InChIKey: WUBXYPQMPCAXGY-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)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4707415
• LogD (pH = 7.4): 4.836743
• Log P: 4.9831877
• 摩尔折射率: 124.696 cm^3
• 极化性: 48.990654 Å^3
• 极化表面积: 56.07 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: 6
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.74
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6