1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-phenyl-5-(thiophen-3-yl)-1H-imidazole

• ChemBase编号: 405905
• 分子式: C20H20N4S
• 平均质量: 348.4646
• 单一同位素质量: 348.14086766
• SMILES: n1(c(c(nc1)c1ccccc1)c1cscc1)C(c1n(ncc1)C)CC
• Canonical SMILES: CCC(n1cnc(c1c1cscc1)c1ccccc1)c1ccnn1C
• InChI: InChI=1S/C20H20N4S/c1-3-17(18-9-11-22-23(18)2)24-14-21-19(15-7-5-4-6-8-15)20(24)16-10-12-25-13-16/h4-14,17H,3H2,1-2H3
• InChIKey: QDSBOJMPVGJIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-phenyl-5-(thiophen-3-yl)-1H-imidazole
• IUPAC传统名: 1-[1-(2-methylpyrazol-3-yl)propyl]-4-phenyl-5-(thiophen-3-yl)imidazole
• 别名: 1-methyl-5-{1-[4-phenyl-5-(3-thienyl)-1H-imidazol-1-yl]propyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2905726
• LogD (pH = 7.4): 4.467686
• Log P: 4.470628
• 摩尔折射率: 113.1295 cm^3
• 极化性: 41.357944 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.14
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5