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

• ChemBase编号: 375236
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(c(nnc1)CC1CCN(C(=O)Cc2[nH]c(=O)[nH]n2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1c1ccccc1)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H21N7O2/c26-17(11-15-20-18(27)23-21-15)24-8-6-13(7-9-24)10-16-22-19-12-25(16)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H2,20,21,23,27)
• InChIKey: DIZJGUNMVZFUOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.467213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35597476
• LogD (pH = 7.4): 0.32394865
• Log P: 0.35686076
• 摩尔折射率: 110.1019 cm^3
• 极化性: 37.72895 Å^3
• 极化表面积: 104.51 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: 2
• Log P: 1.14
• LOG S: -2.86
• 极化表面积: 112.56 Å^2
• 可自由旋转的化学键: 5