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

• ChemBase编号: 461040
• 分子式: C22H24FN5S
• 平均质量: 409.5228632
• 单一同位素质量: 409.17364501
• SMILES: n1(nc(c(c1)CN(Cc1cn(nc1)C)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)Cc1cnn(c1)C
• InChI: InChI=1S/C22H24FN5S/c1-15-9-19(16(2)29-15)22-18(13-26(3)11-17-10-24-27(4)12-17)14-28(25-22)21-8-6-5-7-20(21)23/h5-10,12,14H,11,13H2,1-4H3
• InChIKey: ZTGZIVSVVSKRHM-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}(methyl)[(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}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.157952
• LogD (pH = 7.4): 4.8803225
• Log P: 5.4007354
• 摩尔折射率: 128.6774 cm^3
• 极化性: 45.400616 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.41
• LOG S: -5.53
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6