{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 548456
• 分子式: C23H24N4S
• 平均质量: 388.52846
• 单一同位素质量: 388.17216779
• SMILES: n1(nc(c(c1)CN(Cc1nccs1)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)Cc1nccs1
• InChI: InChI=1S/C23H24N4S/c1-17-9-10-18(2)21(13-17)27-15-20(14-26(3)16-22-24-11-12-28-22)23(25-27)19-7-5-4-6-8-19/h4-13,15H,14,16H2,1-3H3
• InChIKey: DLOYOPDZHUSBMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2782164
• LogD (pH = 7.4): 5.4352727
• Log P: 5.516812
• 摩尔折射率: 116.957 cm^3
• 极化性: 46.374355 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: 4.94
• LOG S: -5.21
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6