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

• ChemBase编号: 855449
• 分子式: C21H21FN4S2
• 平均质量: 412.5466432
• 单一同位素质量: 412.11916691
• SMILES: n1(nc(c(c1)CN(Cc1nccs1)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)Cc1nccs1
• InChI: InChI=1S/C21H21FN4S2/c1-14-10-17(15(2)28-14)21-16(11-25(3)13-20-23-8-9-27-20)12-26(24-21)19-7-5-4-6-18(19)22/h4-10,12H,11,13H2,1-3H3
• InChIKey: GSUPMGALGSPXKM-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)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.470184
• LogD (pH = 7.4): 5.624012
• Log P: 5.7048345
• 摩尔折射率: 114.3094 cm^3
• 极化性: 44.605026 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: 4.64
• LOG S: -5.46
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6