5-{3-[2-(5-phenylthiophen-2-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 326188
• 分子式: C17H16N6S
• 平均质量: 336.41414
• 单一同位素质量: 336.11571554
• SMILES: c1(c2n(ccn2)CCCc2nnn[nH]2)sc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(s1)c1nccn1CCCc1nnn[nH]1
• InChI: InChI=1S/C17H16N6S/c1-2-5-13(6-3-1)14-8-9-15(24-14)17-18-10-12-23(17)11-4-7-16-19-21-22-20-16/h1-3,5-6,8-10,12H,4,7,11H2,(H,19,20,21,22)
• InChIKey: YVVSLEHGBZRECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(5-phenylthiophen-2-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{3-[2-(5-phenylthiophen-2-yl)imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{3-[2-(5-phenyl-2-thienyl)-1H-imidazol-1-yl]propyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 5.3331137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4488158
• LogD (pH = 7.4): 1.5645028
• Log P: 2.4708543
• 摩尔折射率: 106.4759 cm^3
• 极化性: 37.04971 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.71
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6