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

• ChemBase编号: 853527
• 分子式: C13H22N8O
• 平均质量: 306.36678
• 单一同位素质量: 306.19165736
• SMILES: n1(c(nn(c1=O)CCCn1nnnc1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCCn1cnnn1)C1CCCNC1
• InChI: InChI=1S/C13H22N8O/c1-2-20-12(11-5-3-6-14-9-11)16-21(13(20)22)8-4-7-19-10-15-17-18-19/h10-11,14H,2-9H2,1H3
• InChIKey: GIBVOOTZEOPNCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(piperidin-3-yl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(piperidin-3-yl)-2-[3-(1,2,3,4-tetrazol-1-yl)propyl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-piperidin-3-yl-2-[3-(1H-tetrazol-1-yl)propyl]-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: 1
• LogD (pH = 5.5): -3.3906832
• LogD (pH = 7.4): -2.139514
• Log P: -0.25506648
• 摩尔折射率: 94.4162 cm^3
• 极化性: 30.70914 Å^3
• 极化表面积: 91.54 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: -1.52
• LOG S: -1.45
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 6