1-(azepan-1-yl)-4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}butane-1,4-dione

• ChemBase编号: 757071
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CCC(=O)N1CCCCCC1)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C17H27N5O2/c1-13-11-21(12-15-19-18-14(2)22(13)15)17(24)8-7-16(23)20-9-5-3-4-6-10-20/h13H,3-12H2,1-2H3
• InChIKey: KIGABDIDUXFNDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}butane-1,4-dione
• IUPAC传统名: 1-(azepan-1-yl)-4-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}butane-1,4-dione
• 别名: 7-(4-azepan-1-yl-4-oxobutanoyl)-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5126897
• LogD (pH = 7.4): -0.5122263
• Log P: -0.5122204
• 摩尔折射率: 92.409 cm^3
• 极化性: 34.804108 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.02
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3