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

• ChemBase编号: 550649
• 分子式: C14H22N8O2
• 平均质量: 334.37688
• 单一同位素质量: 334.18657198
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCCn2nnnc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C14H22N8O2/c1-2-22-13(16-17-14(22)24)11-5-8-20(9-6-11)12(23)4-3-7-21-10-15-18-19-21/h10-11H,2-9H2,1H3,(H,17,24)
• InChIKey: ZWHCLHZLYWARQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6861438
• LogD (pH = 7.4): -0.68645144
• Log P: -0.6861396
• 摩尔折射率: 99.2383 cm^3
• 极化性: 32.300076 Å^3
• 极化表面积: 108.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.7
• 极化表面积: 114.59 Å^2
• 可自由旋转的化学键: 6