{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 533211
• 分子式: C24H25FN4OS
• 平均质量: 436.5449032
• 单一同位素质量: 436.17331066
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)CN(C(c1nccs1)C)C
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(C(c1nccs1)C)C)c1ccccc1C
• InChI: InChI=1S/C24H25FN4OS/c1-16-7-5-6-8-21(16)29-15-19(14-28(3)17(2)24-26-11-12-31-24)23(27-29)18-9-10-22(30-4)20(25)13-18/h5-13,15,17H,14H2,1-4H3
• InChIKey: WLHULBBPFQCMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.068962
• LogD (pH = 7.4): 5.4178166
• Log P: 5.5571856
• 摩尔折射率: 123.0893 cm^3
• 极化性: 48.54346 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.48
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6