2-ethyl-4-methyl-5-({2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}methyl)-1,3-thiazole

• ChemBase编号: 722433
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c1(sc(nc1C)CC)Cn1c(c2oc(c3n[nH]cc3)cc2)ncc1
• Canonical SMILES: CCc1nc(c(s1)Cn1ccnc1c1ccc(o1)c1n[nH]cc1)C
• InChI: InChI=1S/C17H17N5OS/c1-3-16-20-11(2)15(24-16)10-22-9-8-18-17(22)14-5-4-13(23-14)12-6-7-19-21-12/h4-9H,3,10H2,1-2H3,(H,19,21)
• InChIKey: DJOMZHHWLSEEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-5-({2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}methyl)-1,3-thiazole
• IUPAC传统名: 2-ethyl-4-methyl-5-({2-[5-(1H-pyrazol-3-yl)furan-2-yl]imidazol-1-yl}methyl)-1,3-thiazole
• 别名: 2-ethyl-4-methyl-5-({2-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-imidazol-1-yl}methyl)-1,3-thiazole

理论计算性质

JChem

• Acid pKa: 13.1066885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8081086
• LogD (pH = 7.4): 2.8902404
• Log P: 2.8914056
• 摩尔折射率: 102.9953 cm^3
• 极化性: 36.543194 Å^3
• 极化表面积: 72.53 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.46
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5