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

• ChemBase编号: 435416
• 分子式: C23H24N4S
• 平均质量: 388.52846
• 单一同位素质量: 388.17216779
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(C(c1nc(cs1)C)C)C
• Canonical SMILES: CN(C(c1scc(n1)C)C)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H24N4S/c1-16-15-28-23(25-16)17(2)27(3)14-21-13-24-26-22(21)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-13,15,17H,14H2,1-3H3,(H,24,26)
• InChIKey: KWQSMZPITYUKES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.473349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2697372
• LogD (pH = 7.4): 4.8075175
• Log P: 5.0556946
• 摩尔折射率: 116.4219 cm^3
• 极化性: 47.15401 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 4.68
• LOG S: -4.21
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6