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

• ChemBase编号: 774526
• 分子式: C22H21FN4S
• 平均质量: 392.4923432
• 单一同位素质量: 392.14709591
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN(Cc1nccs1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C)Cc1nccs1
• InChI: InChI=1S/C22H21FN4S/c1-16-3-9-20(10-4-16)27-14-18(13-26(2)15-21-24-11-12-28-21)22(25-27)17-5-7-19(23)8-6-17/h3-12,14H,13,15H2,1-2H3
• InChIKey: SMCXDDWICJPEPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.907154
• LogD (pH = 7.4): 5.0644903
• Log P: 5.1460924
• 摩尔折射率: 112.1322 cm^3
• 极化性: 44.191372 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.32
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6