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

• ChemBase编号: 837508
• 分子式: C24H33N3O2S
• 平均质量: 427.60272
• 单一同位素质量: 427.22934831
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(C1CS(=O)(=O)CC1)CC=C
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C24H33N3O2S/c1-3-14-27(23-13-15-30(28,29)18-23)17-22-16-26(2)25-24(22)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h3,9-12,16,19,23H,1,4-8,13-15,17-18H2,2H3
• InChIKey: OWPZMRJDHNJQJI-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}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-allyl-N-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}tetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0810773
• LogD (pH = 7.4): 3.9634686
• Log P: 4.001901
• 摩尔折射率: 134.1736 cm^3
• 极化性: 49.562603 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 4.15
• LOG S: -4.94
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7