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

• ChemBase编号: 753470
• 分子式: C17H19N3O2S2
• 平均质量: 361.48166
• 单一同位素质量: 361.09186886
• SMILES: S(=O)(=O)(c1ccc(c2n(ccn2)CCCc2c(ncs2)C)cc1)C
• Canonical SMILES: Cc1ncsc1CCCn1ccnc1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H19N3O2S2/c1-13-16(23-12-19-13)4-3-10-20-11-9-18-17(20)14-5-7-15(8-6-14)24(2,21)22/h5-9,11-12H,3-4,10H2,1-2H3
• InChIKey: RWXAOLAMCMWWCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.683212
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7752765
• LogD (pH = 7.4): 2.3062794
• Log P: 2.323836
• 摩尔折射率: 106.7213 cm^3
• 极化性: 37.885303 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.15
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6