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

• ChemBase编号: 835840
• 分子式: C23H24N4OS
• 平均质量: 404.52786
• 单一同位素质量: 404.16708241
• SMILES: n1(c(c(cn1)C(NCc1sc(nc1)c1ccccc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1cnc(s1)c1ccccc1)C
• InChI: InChI=1S/C23H24N4OS/c1-16(24-13-21-14-25-23(29-21)18-7-5-4-6-8-18)22-15-26-27(17(22)2)19-9-11-20(28-3)12-10-19/h4-12,14-16,24H,13H2,1-3H3
• InChIKey: AQWLJJMXHYVPMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(2-phenyl-1,3-thiazol-5-yl)methyl]amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}[(2-phenyl-1,3-thiazol-5-yl)methyl]amine
• 别名: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]ethanamine

理论计算性质

Provided by Chembridge

• LOG S: -5.94
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 4.17

JChem

• 摩尔折射率: 128.4061 cm^3
• 极化性: 46.397717 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2349048
• LogD (pH = 7.4): 3.964057
• Log P: 4.616354