3-[5-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 591002
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(c2c(=O)[nH]c(c(c2)C)C)n(nc(n1)C)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1nn(c(n1)c1cc(C)c([nH]c1=O)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H18N4O3S/c1-8-6-12(14(19)15-9(8)2)13-16-10(3)17-18(13)11-4-5-22(20,21)7-11/h6,11H,4-5,7H2,1-3H3,(H,15,19)
• InChIKey: YHNBRGZKKBCILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)-3-methyl-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 3-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-1H-1,2,4-triazol-5-yl]-5,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.557113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1668511
• LogD (pH = 7.4): -0.16687694
• Log P: -0.16684929
• 摩尔折射率: 95.3286 cm^3
• 极化性: 31.865385 Å^3
• 极化表面积: 93.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.2
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 2