4-ethyl-1-methyl-3-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 505353
• 分子式: C15H24N8O2
• 平均质量: 348.40346
• 单一同位素质量: 348.20222205
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CCn2nnnc2C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C15H24N8O2/c1-4-22-14(17-20(3)15(22)25)12-5-8-21(9-6-12)13(24)7-10-23-11(2)16-18-19-23/h12H,4-10H2,1-3H3
• InChIKey: CFFGDORBYVELAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.62806064
• LogD (pH = 7.4): -0.62806
• Log P: -0.62806
• 摩尔折射率: 103.8207 cm^3
• 极化性: 34.049084 Å^3
• 极化表面积: 99.82 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: 0
• Log P: -2.26
• LOG S: -1.12
• 极化表面积: 103.73 Å^2
• 可自由旋转的化学键: 5