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

• ChemBase编号: 786167
• 分子式: C25H27FN4OS
• 平均质量: 450.5714832
• 单一同位素质量: 450.18896072
• SMILES: n1(nc(c(c1)CNCc1nc(sc1)C(C)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CNCc1csc(n1)C(C)C)c1ccccc1C
• InChI: InChI=1S/C25H27FN4OS/c1-16(2)25-28-20(15-32-25)13-27-12-19-14-30(22-8-6-5-7-17(22)3)29-24(19)18-9-10-23(31-4)21(26)11-18/h5-11,14-16,27H,12-13H2,1-4H3
• InChIKey: FYZMECPTFREFHE-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}({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}[(2-isopropyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.042129
• LogD (pH = 7.4): 5.651028
• Log P: 5.9802656
• 摩尔折射率: 127.0936 cm^3
• 极化性: 50.301865 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.82
• LOG S: -6.7
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6