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

• ChemBase编号: 659812
• 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)CCCc1c[nH]c2c1cccc2)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1nn(c(n1)CCCc1c[nH]c2c1cccc2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H22N4O2S/c1-13-20-18(22(21-13)15-9-10-25(23,24)12-15)8-4-5-14-11-19-17-7-3-2-6-16(14)17/h2-3,6-7,11,15,19H,4-5,8-10,12H2,1H3
• InChIKey: HHISRXQZGJFTBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.316975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0043566
• LogD (pH = 7.4): 2.0049658
• Log P: 2.0049734
• 摩尔折射率: 108.762 cm^3
• 极化性: 38.986683 Å^3
• 极化表面积: 80.64 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: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.74
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5