3-[1-tert-butyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 409967
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nc(n(n1)C(C)(C)C)C1CS(=O)(=O)CC1)c1c[nH]c2c1cccc2
• Canonical SMILES: O=S1(=O)CCC(C1)c1nc(nn1C(C)(C)C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H22N4O2S/c1-18(2,3)22-17(12-8-9-25(23,24)11-12)20-16(21-22)14-10-19-15-7-5-4-6-13(14)15/h4-7,10,12,19H,8-9,11H2,1-3H3
• InChIKey: FQMISFOROXIVNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-tert-butyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[2-tert-butyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]-1λ^6-thiolane-1,1-dione
• 别名: 3-[1-tert-butyl-5-(1,1-dioxidotetrahydro-3-thienyl)-1H-1,2,4-triazol-3-yl]-1H-indole

理论计算性质

JChem

• Acid pKa: 13.241173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3057077
• LogD (pH = 7.4): 2.305714
• Log P: 2.3057146
• 摩尔折射率: 120.2296 cm^3
• 极化性: 39.834076 Å^3
• 极化表面积: 80.64 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.41
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 3