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

• ChemBase编号: 330086
• 分子式: C24H24FN5O
• 平均质量: 417.4786632
• 单一同位素质量: 417.19648863
• SMILES: n1(nc(c(c1)CN(Cc1ncncc1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(Cc1ccncn1)C)c1ccccc1C
• InChI: InChI=1S/C24H24FN5O/c1-17-6-4-5-7-22(17)30-14-19(13-29(2)15-20-10-11-26-16-27-20)24(28-30)18-8-9-23(31-3)21(25)12-18/h4-12,14,16H,13,15H2,1-3H3
• InChIKey: JSJTVFYIKIDFCG-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)(pyrimidin-4-ylmethyl)amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• 别名: 1-[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(4-pyrimidinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1685805
• LogD (pH = 7.4): 4.3315544
• Log P: 4.4144235
• 摩尔折射率: 120.2021 cm^3
• 极化性: 47.146336 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: 3.67
• LOG S: -4.09
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6