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

• ChemBase编号: 520271
• 分子式: C22H21FN4OS
• 平均质量: 408.4917432
• 单一同位素质量: 408.14201053
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(Cc1nccs1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(Cc1nccs1)C)c1ccccc1
• InChI: InChI=1S/C22H21FN4OS/c1-26(15-21-24-10-11-29-21)13-16-14-27(17-6-4-3-5-7-17)25-22(16)19-9-8-18(28-2)12-20(19)23/h3-12,14H,13,15H2,1-2H3
• InChIKey: NGSPLRUNKBKHMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2413313
• LogD (pH = 7.4): 4.394355
• Log P: 4.475
• 摩尔折射率: 113.5542 cm^3
• 极化性: 44.94097 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.36
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6