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

• ChemBase编号: 847191
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: n1(nc(nc1CC1CS(=O)(=O)CC1)C1CC1)c1ncccc1
• Canonical SMILES: O=S1(=O)CCC(C1)Cc1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C15H18N4O2S/c20-22(21)8-6-11(10-22)9-14-17-15(12-4-5-12)18-19(14)13-3-1-2-7-16-13/h1-3,7,11-12H,4-6,8-10H2
• InChIKey: UTPWZQWRYSCLHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3058312
• LogD (pH = 7.4): 1.3058761
• Log P: 1.3058767
• 摩尔折射率: 84.217 cm^3
• 极化性: 32.36293 Å^3
• 极化表面积: 77.74 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: 5
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.49
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 4