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

• ChemBase编号: 766658
• 分子式: C24H29N3O3S
• 平均质量: 439.57036
• 单一同位素质量: 439.1929628
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(C1CS(=O)(=O)CC1)CCO
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H29N3O3S/c1-18-6-8-22(9-7-18)27-16-21(24(25-27)20-5-3-4-19(2)14-20)15-26(11-12-28)23-10-13-31(29,30)17-23/h3-9,14,16,23,28H,10-13,15,17H2,1-2H3
• InChIKey: RQYUGAOROPLBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxyethyl)({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[(2-hydroxyethyl)({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: 2-((1,1-dioxidotetrahydro-3-thienyl){[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}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): 2.0919504
• LogD (pH = 7.4): 3.0965714
• Log P: 3.150361
• 摩尔折射率: 124.6523 cm^3
• 极化性: 50.375378 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: -4.05
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7