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

• ChemBase编号: 744381
• 分子式: C18H16N4S
• 平均质量: 320.41144
• 单一同位素质量: 320.10956753
• SMILES: n1(c(ncc1)c1ccc(Cn2nccc2)cc1)Cc1cscc1
• Canonical SMILES: c1scc(c1)Cn1ccnc1c1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C18H16N4S/c1-7-20-22(9-1)13-15-2-4-17(5-3-15)18-19-8-10-21(18)12-16-6-11-23-14-16/h1-11,14H,12-13H2
• InChIKey: DUSISOWGSHBVRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.69
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.177189
• LogD (pH = 7.4): 3.7401242
• Log P: 3.7604704
• 摩尔折射率: 114.2455 cm^3
• 极化性: 35.568245 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2