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

• ChemBase编号: 632675
• 分子式: C23H33N3O3S
• 平均质量: 431.59142
• 单一同位素质量: 431.22426293
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(C1CS(=O)(=O)CC1)CCO
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C23H33N3O3S/c1-25-15-21(16-26(12-13-27)22-11-14-30(28,29)17-22)23(24-25)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-10,15,18,22,27H,2-6,11-14,16-17H2,1H3
• InChIKey: GKSRAKRAFZIXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(2-hydroxyethyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(2-hydroxyethyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: 2-[{[3-(4-cyclohexylphenyl)-1-methyl-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): 1.4869556
• LogD (pH = 7.4): 2.522092
• Log P: 2.5805492
• 摩尔折射率: 131.3032 cm^3
• 极化性: 48.56268 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: 2.86
• LOG S: -3.74
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7