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

• ChemBase编号: 543473
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n1(c(nc(n1)C)CCn1c(cc2c1cccc2)C)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1nc(n(n1)C1CCS(=O)(=O)C1)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H22N4O2S/c1-13-11-15-5-3-4-6-17(15)21(13)9-7-18-19-14(2)20-22(18)16-8-10-25(23,24)12-16/h3-6,11,16H,7-10,12H2,1-2H3
• InChIKey: OWBRVYZUSPUSAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6250122
• LogD (pH = 7.4): 1.6254874
• Log P: 1.6254935
• 摩尔折射率: 109.0828 cm^3
• 极化性: 38.904705 Å^3
• 极化表面积: 69.78 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.07
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 4