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

• ChemBase编号: 826426
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(c2n(c(=O)[nH]n2)CC)CCC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C16H20N8O/c1-2-23-14(17-19-16(23)25)12-7-6-10-22(11-12)15-18-20-21-24(15)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,19,25)
• InChIKey: ISNMAGQVIAQJEF-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-3-yl]-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-3-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(1-phenyl-1H-tetrazol-5-yl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.133104
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.275944
• LogD (pH = 7.4): 2.2752116
• Log P: 2.2759535
• 摩尔折射率: 95.2899 cm^3
• 极化性: 35.01071 Å^3
• 极化表面积: 91.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.01
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 4