2-{1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 728362
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: c1(nc2c([nH]1)cccc2)c1n(ccn1)CCc1nc(c(s1)C)C
• Canonical SMILES: Cc1nc(sc1C)CCn1ccnc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H17N5S/c1-11-12(2)23-15(19-11)7-9-22-10-8-18-17(22)16-20-13-5-3-4-6-14(13)21-16/h3-6,8,10H,7,9H2,1-2H3,(H,20,21)
• InChIKey: IRFHPMYEVOQTBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]imidazol-2-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 10.155915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1572351
• LogD (pH = 7.4): 3.2359238
• Log P: 3.2377012
• 摩尔折射率: 111.3822 cm^3
• 极化性: 35.459526 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.26
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4