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

• ChemBase编号: 495998
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: S1(=O)(=O)CC(N(Cc2c(n[nH]c2)c2ccc(cc2)c2ccccc2)CCO)CC1
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H25N3O3S/c26-12-11-25(21-10-13-29(27,28)16-21)15-20-14-23-24-22(20)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-9,14,21,26H,10-13,15-16H2,(H,23,24)
• InChIKey: ISALEOSCDOPNSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.441483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.88285494
• LogD (pH = 7.4): 1.9288906
• Log P: 1.9891093
• 摩尔折射率: 115.0318 cm^3
• 极化性: 47.533924 Å^3
• 极化表面积: 86.29 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: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -2.62
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 7