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

• ChemBase编号: 375024
• 分子式: C22H23N5S
• 平均质量: 389.51652
• 单一同位素质量: 389.16741676
• SMILES: c1(n(ccn1)C)SCCNCc1c(n[nH]c1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cn1ccnc1SCCNCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N5S/c1-27-13-11-24-22(27)28-14-12-23-15-20-16-25-26-21(20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-11,13,16,23H,12,14-15H2,1H3,(H,25,26)
• InChIKey: QIKCCGILYYUQTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: N-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-2-[(1-methyl-1H-imidazol-2-yl)thio]ethanamine

理论计算性质

JChem

• Acid pKa: 14.475675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2765214
• LogD (pH = 7.4): 2.7590294
• Log P: 4.475788
• 摩尔折射率: 117.2697 cm^3
• 极化性: 47.43805 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.17
• LOG S: -5.52
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 8