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

• ChemBase编号: 763945
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(n(nc(n1)c1ccccc1)C1CS(=O)(=O)CC1)Cn1c(=O)nccc1
• Canonical SMILES: O=c1ncccn1Cc1nc(nn1C1CCS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3S/c23-17-18-8-4-9-21(17)11-15-19-16(13-5-2-1-3-6-13)20-22(15)14-7-10-26(24,25)12-14/h1-6,8-9,14H,7,10-12H2
• InChIKey: IBWBWEQKHNIZQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2-oxo-1,2-dihydropyrimidin-1-yl)methyl]-3-phenyl-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{5-[(2-oxopyrimidin-1-yl)methyl]-3-phenyl-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 1-{[1-(1,1-dioxidotetrahydro-3-thienyl)-3-phenyl-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): 0.783626
• LogD (pH = 7.4): 0.7836709
• Log P: 0.78367144
• 摩尔折射率: 117.9547 cm^3
• 极化性: 37.549522 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: -0.09
• LOG S: -3.14
• 极化表面积: 99.74 Å^2
• 可自由旋转的化学键: 4