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

• ChemBase编号: 382089
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: c1(n(c2cc(n3nnnc3)ccc2)ccn1)C(c1ccccc1)C
• Canonical SMILES: CC(c1nccn1c1cccc(c1)n1cnnn1)c1ccccc1
• InChI: InChI=1S/C18H16N6/c1-14(15-6-3-2-4-7-15)18-19-10-11-23(18)16-8-5-9-17(12-16)24-13-20-21-22-24/h2-14H,1H3
• InChIKey: MRHPOSHUNYKXTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5239263
• LogD (pH = 7.4): 3.2326164
• Log P: 3.2742255
• 摩尔折射率: 104.6784 cm^3
• 极化性: 35.95629 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: 3.23
• LOG S: -4.27
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4