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

• ChemBase编号: 515805
• 分子式: C22H23FN4OS
• 平均质量: 410.5076232
• 单一同位素质量: 410.1576606
• SMILES: c1(c(nn(c1)c1c(F)cccc1)c1c(sc(c1)C)C)CN(C(c1nocc1)C)C
• Canonical SMILES: Cc1cc(c(s1)C)c1nn(cc1CN(C(c1ccon1)C)C)c1ccccc1F
• InChI: InChI=1S/C22H23FN4OS/c1-14-11-18(16(3)29-14)22-17(12-26(4)15(2)20-9-10-28-25-20)13-27(24-22)21-8-6-5-7-19(21)23/h5-11,13,15H,12H2,1-4H3
• InChIKey: MLUXNOMXJSMJIT-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-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5205545
• LogD (pH = 7.4): 5.854233
• Log P: 5.987657
• 摩尔折射率: 115.1877 cm^3
• 极化性: 44.65222 Å^3
• 极化表面积: 47.09 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: 4.59
• LOG S: -4.72
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6