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

• ChemBase编号: 394934
• 分子式: C23H24N4S
• 平均质量: 388.52846
• 单一同位素质量: 388.17216779
• SMILES: n1(nc(c(c1)CNCCc1ncsc1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CNCCc1cscn1)C
• InChI: InChI=1S/C23H24N4S/c1-17-8-9-18(2)22(12-17)27-14-20(13-24-11-10-21-15-28-16-25-21)23(26-27)19-6-4-3-5-7-19/h3-9,12,14-16,24H,10-11,13H2,1-2H3
• InChIKey: TXTMZYOFVKYTCW-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}[2-(1,3-thiazol-4-yl)ethyl]amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}[2-(1,3-thiazol-4-yl)ethyl]amine
• 别名: N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-2-(1,3-thiazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2539716
• LogD (pH = 7.4): 3.538992
• Log P: 5.379082
• 摩尔折射率: 116.5125 cm^3
• 极化性: 46.286366 Å^3
• 极化表面积: 42.74 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: 4
• 质子供体: 1
• Log P: 4.8
• LOG S: -6.2
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7