3-({2-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 689922
• 分子式: C17H17FN4O2S
• 平均质量: 360.4058832
• 单一同位素质量: 360.10562502
• SMILES: c1(c2n(CC3CS(=O)(=O)CC3)ccn2)c(n2nccc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)c1nccn1CC1CCS(=O)(=O)C1)n1cccn1
• InChI: InChI=1S/C17H17FN4O2S/c18-14-2-3-16(22-7-1-5-20-22)15(10-14)17-19-6-8-21(17)11-13-4-9-25(23,24)12-13/h1-3,5-8,10,13H,4,9,11-12H2
• InChIKey: VHGMTDLLODLEON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({2-[5-fluoro-2-(pyrazol-1-yl)phenyl]imidazol-1-yl}methyl)-1λ^6-thiolane-1,1-dione
• 别名: 1-(2-{1-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1H-imidazol-2-yl}-4-fluorophenyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7701051
• LogD (pH = 7.4): 1.2171592
• Log P: 1.2293748
• 摩尔折射率: 103.5374 cm^3
• 极化性: 36.816322 Å^3
• 极化表面积: 69.78 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.77
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 4