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

• ChemBase编号: 422696
• 分子式: C20H24FN3OS
• 平均质量: 373.4874632
• 单一同位素质量: 373.16241162
• SMILES: n1(nc(c(c1)CN(CCOC)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: COCCN(Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)C
• InChI: InChI=1S/C20H24FN3OS/c1-14-11-17(15(2)26-14)20-16(12-23(3)9-10-25-4)13-24(22-20)19-8-6-5-7-18(19)21/h5-8,11,13H,9-10,12H2,1-4H3
• InChIKey: AFYMEBDFAQSFFI-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}(2-methoxyethyl)methylamine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• 别名: N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3797655
• LogD (pH = 7.4): 4.140649
• Log P: 5.201427
• 摩尔折射率: 106.2049 cm^3
• 极化性: 41.615208 Å^3
• 极化表面积: 30.29 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: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.72
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6