3-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 856071
• 分子式: C25H29N3O2S
• 平均质量: 435.58166
• 单一同位素质量: 435.19804818
• SMILES: n1(nc(c(c1)CN(C1CS(=O)(=O)CC1)CC=C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C25H29N3O2S/c1-4-13-27(23-12-14-31(29,30)18-23)16-22-17-28(24-15-19(2)10-11-20(24)3)26-25(22)21-8-6-5-7-9-21/h4-11,15,17,23H,1,12-14,16,18H2,2-3H3
• InChIKey: DLVDBWLOAUZQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-allyl-N-{[1-(2,5-dimethylphenyl)-3-phenyl-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): 3.685468
• LogD (pH = 7.4): 4.5364966
• Log P: 4.571713
• 摩尔折射率: 127.5227 cm^3
• 极化性: 51.396507 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: -4.59
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7