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

• ChemBase编号: 557989
• 分子式: C16H14N6S
• 平均质量: 322.38756
• 单一同位素质量: 322.10006548
• SMILES: c1(n(Cc2cc(c3nnn[nH]3)ccc2)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C16H14N6S/c1-11-5-8-23-14(11)16-17-6-7-22(16)10-12-3-2-4-13(9-12)15-18-20-21-19-15/h2-9H,10H2,1H3,(H,18,19,20,21)
• InChIKey: RJKZYBSWDCVJTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2654977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0502436
• LogD (pH = 7.4): 1.7955977
• Log P: 2.1565099
• 摩尔折射率: 112.917 cm^3
• 极化性: 34.51724 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: 2.76
• LOG S: -3.91
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4