[2-(dimethyl-1,3-thiazol-2-yl)ethyl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 488850
• 分子式: C23H24N4S
• 平均质量: 388.52846
• 单一同位素质量: 388.17216779
• SMILES: n1c(sc(c1C)C)CCNCc1c(n[nH]c1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1sc(nc1C)CCNCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H24N4S/c1-16-17(2)28-22(26-16)12-13-24-14-21-15-25-27-23(21)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,15,24H,12-14H2,1-2H3,(H,25,27)
• InChIKey: AEHLONBQQUVKKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 4.68
• LOG S: -5.7

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.475679
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8207699
• LogD (pH = 7.4): 2.9612632
• Log P: 4.986756
• 摩尔折射率: 116.389 cm^3
• 极化性: 46.983532 Å^3
• 极化表面积: 53.6 Å^2