N-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 579551
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NC1(CS(=O)(=O)CC1)C
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)NC1(C)CCS(=O)(=O)C1
• InChI: InChI=1S/C13H20N4O3S/c1-13(6-8-21(19,20)9-13)14-12(18)11-16-15-10-5-3-2-4-7-17(10)11/h2-9H2,1H3,(H,14,18)
• InChIKey: WKHPOXJDQOHVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.020239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1303445
• LogD (pH = 7.4): -1.130275
• Log P: -1.1302732
• 摩尔折射率: 79.3052 cm^3
• 极化性: 30.209423 Å^3
• 极化表面积: 93.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.37
• 极化表面积: 93.95 Å^2
• 可自由旋转的化学键: 2