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

• ChemBase编号: 722252
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(c2c[nH]c3c2cccc3)nc(n(n1)C)CCN(C1CS(=O)(=O)CC1)C
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CCc1nc(nn1C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H23N5O2S/c1-22(13-8-10-26(24,25)12-13)9-7-17-20-18(21-23(17)2)15-11-19-16-6-4-3-5-14(15)16/h3-6,11,13,19H,7-10,12H2,1-2H3
• InChIKey: IFKCETPXHRQEJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25956196
• LogD (pH = 7.4): 1.2334503
• Log P: 1.2828612
• 摩尔折射率: 123.7532 cm^3
• 极化性: 41.281082 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.6
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5