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

• ChemBase编号: 789737
• 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)C1CN(C(=O)CCn2nnnc2C)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C14H22N8O2/c1-3-21-13(16-17-14(21)24)11-5-4-7-20(9-11)12(23)6-8-22-10(2)15-18-19-22/h11H,3-9H2,1-2H3,(H,17,24)
• InChIKey: GPOBWOHBXYFYOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.133119
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6958386
• LogD (pH = 7.4): -0.6965704
• Log P: -0.69582856
• 摩尔折射率: 98.77 cm^3
• 极化性: 32.225212 Å^3
• 极化表面积: 108.61 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: -1.97
• LOG S: -1.27
• 极化表面积: 114.59 Å^2
• 可自由旋转的化学键: 5