3-[5-(2,6-dimethylpyrimidin-4-yl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 400185
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c1(nc(nn1C1CS(=O)(=O)CC1)c1oc(cc1)C)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1ccc(o1)c1nc(n(n1)C1CCS(=O)(=O)C1)c1cc(C)nc(n1)C
• InChI: InChI=1S/C17H19N5O3S/c1-10-8-14(19-12(3)18-10)17-20-16(15-5-4-11(2)25-15)21-22(17)13-6-7-26(23,24)9-13/h4-5,8,13H,6-7,9H2,1-3H3
• InChIKey: SELJKAFRFJAHJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,6-dimethylpyrimidin-4-yl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-(2,6-dimethylpyrimidin-4-yl)-3-(5-methylfuran-2-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 4-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3118538
• LogD (pH = 7.4): 1.3122841
• Log P: 1.3122896
• 摩尔折射率: 128.248 cm^3
• 极化性: 38.04367 Å^3
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.19
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 3