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

• ChemBase编号: 488988
• 分子式: C17H16N6S
• 平均质量: 336.41414
• 单一同位素质量: 336.11571554
• SMILES: c1(c2n(ccn2)CC)n(c2cc(c3nnc(s3)C)ccc2)ccn1
• Canonical SMILES: CCn1ccnc1c1nccn1c1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C17H16N6S/c1-3-22-9-7-18-15(22)16-19-8-10-23(16)14-6-4-5-13(11-14)17-21-20-12(2)24-17/h4-11H,3H2,1-2H3
• InChIKey: VWHXRYBFBURSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}-5-methyl-1,3,4-thiadiazole
• IUPAC传统名: 2-{3-[2-(1-ethylimidazol-2-yl)imidazol-1-yl]phenyl}-5-methyl-1,3,4-thiadiazole
• 别名: 1-ethyl-1'-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4341893
• LogD (pH = 7.4): 2.52235
• Log P: 2.5236206
• 摩尔折射率: 136.547 cm^3
• 极化性: 36.372112 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: 3.74
• LOG S: -4.85
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4