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

• ChemBase编号: 481587
• 分子式: C24H25FN4OS
• 平均质量: 436.5449032
• 单一同位素质量: 436.17331066
• SMILES: n1(nc(c(c1)CN(Cc1nc(sc1)C)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(Cc1csc(n1)C)C)c1ccccc1C
• InChI: InChI=1S/C24H25FN4OS/c1-16-7-5-6-8-22(16)29-13-19(12-28(3)14-20-15-31-17(2)26-20)24(27-29)18-9-10-23(30-4)21(25)11-18/h5-11,13,15H,12,14H2,1-4H3
• InChIKey: PJIDTQIJAJYYOX-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)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8441484
• LogD (pH = 7.4): 5.031242
• Log P: 5.1197915
• 摩尔折射率: 123.1869 cm^3
• 极化性: 48.45809 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: 4.97
• LOG S: -5.39
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6