N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 673056
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H24N6O2/c24-16(15-21-20-14-8-2-1-5-11-23(14)15)18-10-9-13-19-17(25-22-13)12-6-3-4-7-12/h12H,1-11H2,(H,18,24)
• InChIKey: UFCWIDKXSUDQAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-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: 12.809691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5794075
• LogD (pH = 7.4): 1.5794768
• Log P: 1.5794793
• 摩尔折射率: 94.5967 cm^3
• 极化性: 34.307404 Å^3
• 极化表面积: 98.73 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: 1
• Log P: 1.44
• LOG S: -2.94
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5