5-{2-[5-(3-methylthiophen-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 592746
• 分子式: C17H16N6S
• 平均质量: 336.41414
• 单一同位素质量: 336.11571554
• SMILES: c1(c(ncn1CCc1nnn[nH]1)c1ccccc1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1n(cnc1c1ccccc1)CCc1nnn[nH]1
• InChI: InChI=1S/C17H16N6S/c1-12-8-10-24-17(12)16-15(13-5-3-2-4-6-13)18-11-23(16)9-7-14-19-21-22-20-14/h2-6,8,10-11H,7,9H2,1H3,(H,19,20,21,22)
• InChIKey: IHPAMLXUEUZRJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.0691743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.632916
• LogD (pH = 7.4): 1.7111259
• Log P: 2.8016088
• 摩尔折射率: 96.5181 cm^3
• 极化性: 37.63936 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.81
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5