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

• ChemBase编号: 795526
• 分子式: C24H29N3O3S
• 平均质量: 439.57036
• 单一同位素质量: 439.1929628
• SMILES: n1(nc(c(c1)CN(C1CS(=O)(=O)CC1)CCO)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C24H29N3O3S/c1-18-8-9-19(2)23(14-18)27-16-21(24(25-27)20-6-4-3-5-7-20)15-26(11-12-28)22-10-13-31(29,30)17-22/h3-9,14,16,22,28H,10-13,15,17H2,1-2H3
• InChIKey: SFIBZFJMWMCMSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.092122
• LogD (pH = 7.4): 3.0965934
• Log P: 3.150361
• 摩尔折射率: 124.6523 cm^3
• 极化性: 50.3765 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.84
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7