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

• ChemBase编号: 342419
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(Cc1cn(nc1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(Cc1cnn(c1)C)C)c1ccccc1
• InChI: InChI=1S/C23H24FN5O/c1-27(13-17-12-25-28(2)14-17)15-18-16-29(19-7-5-4-6-8-19)26-23(18)21-10-9-20(30-3)11-22(21)24/h4-12,14,16H,13,15H2,1-3H3
• InChIKey: QNPIPFPFOIBCHJ-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-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9291877
• LogD (pH = 7.4): 3.6512804
• Log P: 4.170901
• 摩尔折射率: 127.9222 cm^3
• 极化性: 45.74328 Å^3
• 极化表面积: 48.11 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: 3.94
• LOG S: -4.5
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6