3-(1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-4-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 684089
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C17H22N8O2/c1-4-24-13(19-22-17(24)27)12-5-7-23(8-6-12)15(26)14-20-21-16-18-10(2)9-11(3)25(14)16/h9,12H,4-8H2,1-3H3,(H,22,27)
• InChIKey: WAROIUQRPILAPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-4-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-4-yl)-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]piperidin-4-yl}-4-ethyl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8296105
• LogD (pH = 7.4): -0.82991785
• Log P: -0.829606
• 摩尔折射率: 101.6451 cm^3
• 极化性: 36.211475 Å^3
• 极化表面积: 108.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.76
• 极化表面积: 114.07 Å^2
• 可自由旋转的化学键: 3