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

• ChemBase编号: 340174
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c1(nc(c(s1)C)C)C(n1c(ncc1)c1cc(O)ccc1)CC
• Canonical SMILES: CCC(n1ccnc1c1cccc(c1)O)c1sc(c(n1)C)C
• InChI: InChI=1S/C17H19N3OS/c1-4-15(17-19-11(2)12(3)22-17)20-9-8-18-16(20)13-6-5-7-14(21)10-13/h5-10,15,21H,4H2,1-3H3
• InChIKey: VRJNKLCPWKWHRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.524197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5929925
• LogD (pH = 7.4): 4.1049495
• Log P: 4.1246066
• 摩尔折射率: 98.8057 cm^3
• 极化性: 34.337345 Å^3
• 极化表面积: 50.94 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: 3.97
• LOG S: -4.3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4