1-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(thiophen-3-yl)-1H-imidazole

• ChemBase编号: 432487
• 分子式: C18H16N4S
• 平均质量: 320.41144
• 单一同位素质量: 320.10956753
• SMILES: n1(c(c2cscc2)ncc1)C(c1cn(nc1)c1ccccc1)C
• Canonical SMILES: CC(n1ccnc1c1cscc1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H16N4S/c1-14(21-9-8-19-18(21)15-7-10-23-13-15)16-11-20-22(12-16)17-5-3-2-4-6-17/h2-14H,1H3
• InChIKey: LHEDIGBDQDHBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(thiophen-3-yl)-1H-imidazole
• IUPAC传统名: 1-[1-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-yl)imidazole
• 别名: 1-phenyl-4-{1-[2-(3-thienyl)-1H-imidazol-1-yl]ethyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6297448
• LogD (pH = 7.4): 4.097167
• Log P: 4.110531
• 摩尔折射率: 103.51 cm^3
• 极化性: 36.354263 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.27
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4