3-{3-cyclopentyl-5-[(2-oxo-1,2-dihydropyrimidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 823862
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: c1(n(nc(n1)C1CCCC1)C1CS(=O)(=O)CC1)Cn1c(=O)nccc1
• Canonical SMILES: O=c1ncccn1Cc1nc(nn1C1CCS(=O)(=O)C1)C1CCCC1
• InChI: InChI=1S/C16H21N5O3S/c22-16-17-7-3-8-20(16)10-14-18-15(12-4-1-2-5-12)19-21(14)13-6-9-25(23,24)11-13/h3,7-8,12-13H,1-2,4-6,9-11H2
• InChIKey: GVJVUJRSPKSUPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-cyclopentyl-5-[(2-oxo-1,2-dihydropyrimidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{3-cyclopentyl-5-[(2-oxopyrimidin-1-yl)methyl]-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 1-{[3-cyclopentyl-1-(1,1-dioxidotetrahydro-3-thienyl)-1H-1,2,4-triazol-5-yl]methyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.49577665
• LogD (pH = 7.4): 0.49600446
• Log P: 0.49600738
• 摩尔折射率: 103.7692 cm^3
• 极化性: 35.736664 Å^3
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.78
• LOG S: -2.49
• 极化表面积: 99.74 Å^2
• 可自由旋转的化学键: 4