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

• ChemBase编号: 616059
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)C(=O)N1CC(c2n(c(=O)[nH]n2)CC)CCC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C17H22N8O2/c1-4-24-14(20-21-17(24)27)12-6-5-7-23(9-12)15(26)13-19-16-18-10(2)8-11(3)25(16)22-13/h8,12H,4-7,9H2,1-3H3,(H,21,27)
• InChIKey: YVCKZDOJKSLAME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-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[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]piperidin-3-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.133044
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8075733
• LogD (pH = 7.4): 1.8068109
• Log P: 1.8075831
• 摩尔折射率: 110.2739 cm^3
• 极化性: 36.199127 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: -1.27
• LOG S: -2.13
• 极化表面积: 114.07 Å^2
• 可自由旋转的化学键: 3