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

• ChemBase编号: 354916
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: c1(n(nc(n1)C)C1CS(=O)(=O)CC1)c1cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1nn(c(n1)c1[nH]nc(c1)c1ccc(o1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H17N5O3S/c1-9-3-4-14(23-9)12-7-13(18-17-12)15-16-10(2)19-20(15)11-5-6-24(21,22)8-11/h3-4,7,11H,5-6,8H2,1-2H3,(H,17,18)
• InChIKey: RFYDWFDRFIXDIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.437507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5214017
• LogD (pH = 7.4): 0.5176207
• Log P: 0.5214744
• 摩尔折射率: 110.2822 cm^3
• 极化性: 35.524956 Å^3
• 极化表面积: 106.67 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: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.3
• 极化表面积: 106.67 Å^2
• 可自由旋转的化学键: 3