3-[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-phenyl-1H-imidazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 854040
• 分子式: C17H17ClN4O2S
• 平均质量: 376.86048
• 单一同位素质量: 376.07607448
• SMILES: c1(c2n(cnc2c2ccccc2)C2CS(=O)(=O)CC2)c(cn(n1)C)Cl
• Canonical SMILES: Cn1cc(c(n1)c1c(ncn1C1CCS(=O)(=O)C1)c1ccccc1)Cl
• InChI: InChI=1S/C17H17ClN4O2S/c1-21-9-14(18)16(20-21)17-15(12-5-3-2-4-6-12)19-11-22(17)13-7-8-25(23,24)10-13/h2-6,9,11,13H,7-8,10H2,1H3
• InChIKey: YFFNEAFOYFTJLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8400677
• LogD (pH = 7.4): 1.8761092
• Log P: 1.8765928
• 摩尔折射率: 107.5746 cm^3
• 极化性: 40.325138 Å^3
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.75
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 3