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

• ChemBase编号: 770709
• 分子式: C16H14N6S
• 平均质量: 322.38756
• 单一同位素质量: 322.10006548
• SMILES: c1(n(c2cc(c3nnn[nH]3)ccc2C)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccc(cc1n1ccnc1c1sccc1C)c1nnn[nH]1
• InChI: InChI=1S/C16H14N6S/c1-10-3-4-12(15-18-20-21-19-15)9-13(10)22-7-6-17-16(22)14-11(2)5-8-23-14/h3-9H,1-2H3,(H,18,19,20,21)
• InChIKey: PXBMJMVKXDQNSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.25308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6084442
• LogD (pH = 7.4): 2.2452412
• Log P: 2.7659483
• 摩尔折射率: 123.4425 cm^3
• 极化性: 35.199337 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.28
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3