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

• ChemBase编号: 406761
• 分子式: C23H22FN5O
• 平均质量: 403.4520832
• 单一同位素质量: 403.18083857
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(Cc1ncncc1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(Cc1ccncn1)C)c1ccccc1
• InChI: InChI=1S/C23H22FN5O/c1-28(15-18-10-11-25-16-26-18)13-17-14-29(19-6-4-3-5-7-19)27-23(17)21-9-8-20(30-2)12-22(21)24/h3-12,14,16H,13,15H2,1-2H3
• InChIKey: DVUPTRDSOSPILF-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)(pyrimidin-4-ylmethyl)amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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): 2.6602616
• LogD (pH = 7.4): 3.8190722
• Log P: 3.9010022
• 摩尔折射率: 115.1609 cm^3
• 极化性: 45.386654 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: 3.38
• LOG S: -3.89
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6