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

• ChemBase编号: 852791
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c1(c2oc(c3n[nH]cc3)cc2)n(ccn1)CCc1nc(c(s1)C)C
• Canonical SMILES: Cc1sc(nc1C)CCn1ccnc1c1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C17H17N5OS/c1-11-12(2)24-16(20-11)6-9-22-10-8-18-17(22)15-4-3-14(23-15)13-5-7-19-21-13/h3-5,7-8,10H,6,9H2,1-2H3,(H,19,21)
• InChIKey: WRXXCBWZEJMHLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.107993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.798236
• LogD (pH = 7.4): 2.8900943
• Log P: 2.8914056
• 摩尔折射率: 103.2263 cm^3
• 极化性: 36.46419 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: 2.56
• LOG S: -3.85
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5