3-({[1-(3,5-dimethylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 583274
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: c1(n(nc(n1)CC(C)C)c1cc(cc(c1)C)C)CN(C1CS(=O)(=O)CC1)C
• Canonical SMILES: CC(Cc1nn(c(n1)CN(C1CCS(=O)(=O)C1)C)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C20H30N4O2S/c1-14(2)8-19-21-20(12-23(5)17-6-7-27(25,26)13-17)24(22-19)18-10-15(3)9-16(4)11-18/h9-11,14,17H,6-8,12-13H2,1-5H3
• InChIKey: XIMFRBTUPVLEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(3,5-dimethylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-{[1-(3,5-dimethylphenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]methyl}-N-methyltetrahydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0935369
• LogD (pH = 7.4): 3.1569998
• Log P: 3.1578722
• 摩尔折射率: 110.4978 cm^3
• 极化性: 43.353535 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.71
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6