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

• ChemBase编号: 847562
• 分子式: C24H24FN5O
• 平均质量: 417.4786632
• 单一同位素质量: 417.19648863
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(C(c1ncncc1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(C(c1ccncn1)C)C)c1ccccc1
• InChI: InChI=1S/C24H24FN5O/c1-17(23-11-12-26-16-27-23)29(2)14-18-15-30(19-7-5-4-6-8-19)28-24(18)21-10-9-20(31-3)13-22(21)25/h4-13,15-17H,14H2,1-3H3
• InChIKey: BARVMRFHECJHLF-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)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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): 2.9625988
• LogD (pH = 7.4): 4.3248878
• Log P: 4.469766
• 摩尔折射率: 119.6548 cm^3
• 极化性: 47.23091 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: 3.69
• LOG S: -4.19
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6