N-{[1-(1,1-dioxo-1λ6-thiolan-3-yl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase编号: 778756
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(nn(c(n1)CNC(=O)C)C1CS(=O)(=O)CC1)C1(CC1)c1ccccc1
• Canonical SMILES: CC(=O)NCc1nc(nn1C1CCS(=O)(=O)C1)C1(CC1)c1ccccc1
• InChI: InChI=1S/C18H22N4O3S/c1-13(23)19-11-16-20-17(18(8-9-18)14-5-3-2-4-6-14)21-22(16)15-7-10-26(24,25)12-15/h2-6,15H,7-12H2,1H3,(H,19,23)
• InChIKey: ZEGARZJTRHABRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: N-{[1-(1,1-dioxidotetrahydro-3-thienyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.168875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6692761
• LogD (pH = 7.4): 0.66929036
• Log P: 0.66929126
• 摩尔折射率: 119.0447 cm^3
• 极化性: 38.147827 Å^3
• 极化表面积: 93.95 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: -0.61
• LOG S: -2.72
• 极化表面积: 93.95 Å^2
• 可自由旋转的化学键: 5