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

• ChemBase编号: 494762
• 分子式: C21H22FN5OS
• 平均质量: 411.4956832
• 单一同位素质量: 411.15290957
• SMILES: n1(nc(c(c1)CN(Cc1nonc1C)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1nonc1C)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C21H22FN5OS/c1-13-9-17(15(3)29-13)21-16(10-26(4)12-19-14(2)24-28-25-19)11-27(23-21)20-8-6-5-7-18(20)22/h5-9,11H,10,12H2,1-4H3
• InChIKey: JZXWAXOPHNEXKY-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)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 4.77
• LOG S: -4.62

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.720222
• LogD (pH = 7.4): 4.7212915
• Log P: 4.774563
• 摩尔折射率: 114.2139 cm^3
• 极化性: 43.709404 Å^3
• 极化表面积: 59.98 Å^2