3-[3-(pyridin-3-yl)-5-[2-(pyridin-3-yl)ethyl]-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 603524
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1n(c(nc1c1cnccc1)CCc1cnccc1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)n1nc(nc1CCc1cccnc1)c1cccnc1
• InChI: InChI=1S/C18H19N5O2S/c24-26(25)10-7-16(13-26)23-17(6-5-14-3-1-8-19-11-14)21-18(22-23)15-4-2-9-20-12-15/h1-4,8-9,11-12,16H,5-7,10,13H2
• InChIKey: JDKVLVDHIQUYEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(pyridin-3-yl)-5-[2-(pyridin-3-yl)ethyl]-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[3-(pyridin-3-yl)-5-[2-(pyridin-3-yl)ethyl]-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 3-[1-(1,1-dioxidotetrahydro-3-thienyl)-5-(2-pyridin-3-ylethyl)-1H-1,2,4-triazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.56617856
• LogD (pH = 7.4): 0.836144
• Log P: 0.84134084
• 摩尔折射率: 119.5474 cm^3
• 极化性: 38.677643 Å^3
• 极化表面积: 90.63 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: 6
• 质子供体: 0
• Log P: 0.35
• LOG S: -2.2
• 极化表面积: 90.63 Å^2
• 可自由旋转的化学键: 5