{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 781975
• 分子式: C23H26FN5S
• 平均质量: 423.5494432
• 单一同位素质量: 423.18929508
• SMILES: n1(nc(c(c1)CN(Cc1cn(nc1)C)CC)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CCN(Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)Cc1cnn(c1)C
• InChI: InChI=1S/C23H26FN5S/c1-5-28(13-18-11-25-27(4)12-18)14-19-15-29(22-9-7-6-8-21(22)24)26-23(19)20-10-16(2)30-17(20)3/h6-12,15H,5,13-14H2,1-4H3
• InChIKey: BCUHSDQLXHAACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}(ethyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2672246
• LogD (pH = 7.4): 5.0338798
• Log P: 5.7575436
• 摩尔折射率: 133.426 cm^3
• 极化性: 47.243908 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -5.67
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6