3-({4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 568730
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: S1(=O)(=O)CC(Cn2c(c(nc2)c2ccccc2)CCn2nccc2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)Cn1cnc(c1CCn1cccn1)c1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c24-26(25)12-8-16(14-26)13-22-15-20-19(17-5-2-1-3-6-17)18(22)7-11-23-10-4-9-21-23/h1-6,9-10,15-16H,7-8,11-14H2
• InChIKey: WEQCPYQRRGQINP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5974677
• LogD (pH = 7.4): 1.1238936
• Log P: 1.1414537
• 摩尔折射率: 112.8808 cm^3
• 极化性: 40.66619 Å^3
• 极化表面积: 69.78 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: 0.08
• LOG S: -3.28
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 6