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

• ChemBase编号: 592266
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S1(=O)(=O)CC(N(Cc2cc(n3nc(cc3C)C)ccc2)CCO)CC1
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C18H25N3O3S/c1-14-10-15(2)21(19-14)17-5-3-4-16(11-17)12-20(7-8-22)18-6-9-25(23,24)13-18/h3-5,10-11,18,22H,6-9,12-13H2,1-2H3
• InChIKey: BNOMZQBTZLMMHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9159235
• LogD (pH = 7.4): 0.3202672
• Log P: 0.42137417
• 摩尔折射率: 99.5469 cm^3
• 极化性: 39.408115 Å^3
• 极化表面积: 75.43 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.12
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6