4-(2-methoxyethyl)-3-{1-[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]ethyl}-4H-1,2,4-triazole

• ChemBase编号: 553649
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n1(c(c(nc1)c1ccccc1)c1cscc1)C(c1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1C(n1cnc(c1c1cscc1)c1ccccc1)C
• InChI: InChI=1S/C20H21N5OS/c1-15(20-23-22-14-24(20)9-10-26-2)25-13-21-18(16-6-4-3-5-7-16)19(25)17-8-11-27-12-17/h3-8,11-15H,9-10H2,1-2H3
• InChIKey: PHJNSQSOUJDANX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-3-{1-[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]ethyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-(2-methoxyethyl)-3-{1-[4-phenyl-5-(thiophen-3-yl)imidazol-1-yl]ethyl}-1,2,4-triazole
• 别名: 4-(2-methoxyethyl)-3-{1-[4-phenyl-5-(3-thienyl)-1H-imidazol-1-yl]ethyl}-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7462754
• LogD (pH = 7.4): 2.9205
• Log P: 2.9233787
• 摩尔折射率: 108.3379 cm^3
• 极化性: 42.966774 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.46
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7