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

• ChemBase编号: 557176
• 分子式: C22H23FN4S2
• 平均质量: 426.5732232
• 单一同位素质量: 426.13481698
• SMILES: c1(c(nn(c1)c1c(F)cccc1)c1c(sc(c1)C)C)CN(C(c1nccs1)C)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C22H23FN4S2/c1-14-11-18(16(3)29-14)21-17(12-26(4)15(2)22-24-9-10-28-22)13-27(25-21)20-8-6-5-7-19(20)23/h5-11,13,15H,12H2,1-4H3
• InChIKey: IDRQBBMWSPHQEH-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-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7893004
• LogD (pH = 7.4): 6.1353493
• Log P: 6.2735987
• 摩尔折射率: 118.8033 cm^3
• 极化性: 46.44686 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -5.68
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6