5-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}-2,4-dimethyl-1,3-thiazole

• ChemBase编号: 864364
• 分子式: C14H17N5S
• 平均质量: 287.38328
• 单一同位素质量: 287.12046657
• SMILES: c1(c2n(ccn2)CCCn2cncc2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)c1nccn1CCCn1cncc1)C
• InChI: InChI=1S/C14H17N5S/c1-11-13(20-12(2)17-11)14-16-5-9-19(14)7-3-6-18-8-4-15-10-18/h4-5,8-10H,3,6-7H2,1-2H3
• InChIKey: FRYNXGUASJVLFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2415867
• LogD (pH = 7.4): 0.9079
• Log P: 0.9800425
• 摩尔折射率: 89.8417 cm^3
• 极化性: 30.493647 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.1
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5