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

• ChemBase编号: 400939
• 分子式: C25H29N3O2S
• 平均质量: 435.58166
• 单一同位素质量: 435.19804818
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(C1CS(=O)(=O)CC1)CC=C
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C25H29N3O2S/c1-4-13-27(24-12-14-31(29,30)18-24)16-22-17-28(23-10-8-19(2)9-11-23)26-25(22)21-7-5-6-20(3)15-21/h4-11,15,17,24H,1,12-14,16,18H2,2-3H3
• InChIKey: ASXLEKRTKLVHBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-allyl-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-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): 3.6853004
• LogD (pH = 7.4): 4.5364814
• Log P: 4.571713
• 摩尔折射率: 127.5227 cm^3
• 极化性: 51.395367 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: 4.47
• LOG S: -5.24
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7