3-{[4-phenyl-5-(pyridin-4-yl)-1H-imidazol-1-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 788351
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccncc1)CC1CS(=O)(=O)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)Cn1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c23-25(24)11-8-15(13-25)12-22-14-21-18(16-4-2-1-3-5-16)19(22)17-6-9-20-10-7-17/h1-7,9-10,14-15H,8,11-13H2
• InChIKey: YIJWBAORZRIMOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0713141
• LogD (pH = 7.4): 1.3537966
• Log P: 1.3587137
• 摩尔折射率: 97.4787 cm^3
• 极化性: 40.81804 Å^3
• 极化表面积: 64.85 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: 0.48
• LOG S: -2.19
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4