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

• ChemBase编号: 865978
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C18H21N7O2/c1-2-24-16(20-21-18(24)27)13-8-10-23(11-9-13)17(26)15-12-19-22-25(15)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,21,27)
• InChIKey: RDUAVEAKDHFRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(3-phenyl-1,2,3-triazole-4-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2132598
• LogD (pH = 7.4): 1.2129521
• Log P: 1.213264
• 摩尔折射率: 100.0751 cm^3
• 极化性: 37.594585 Å^3
• 极化表面积: 95.72 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: 1.15
• LOG S: -2.86
• 极化表面积: 101.7 Å^2
• 可自由旋转的化学键: 4