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

• ChemBase编号: 672601
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C17H22N8O/c1-2-24-15(18-20-17(24)26)12-13-8-10-23(11-9-13)16-19-21-22-25(16)14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3,(H,20,26)
• InChIKey: ANOWDZQRVRNFEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3086433
• LogD (pH = 7.4): 2.3083413
• Log P: 2.3086474
• 摩尔折射率: 100.019 cm^3
• 极化性: 36.84582 Å^3
• 极化表面积: 91.54 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.31
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 5