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

• ChemBase编号: 416752
• 分子式: C16H14N6S
• 平均质量: 322.38756
• 单一同位素质量: 322.10006548
• SMILES: c1(n(nnn1)c1ccccc1)Cn1c(c2c(ccs2)C)ncc1
• Canonical SMILES: Cc1ccsc1c1nccn1Cc1nnnn1c1ccccc1
• InChI: InChI=1S/C16H14N6S/c1-12-7-10-23-15(12)16-17-8-9-21(16)11-14-18-19-20-22(14)13-5-3-2-4-6-13/h2-10H,11H2,1H3
• InChIKey: MRHJOOGSUZZIGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9784827
• LogD (pH = 7.4): 3.2242906
• Log P: 3.2288554
• 摩尔折射率: 101.8167 cm^3
• 极化性: 34.51291 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 2.89
• LOG S: -4.02
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4