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

• ChemBase编号: 455987
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: c12n(nc(n1)CC(=O)N1CCC(c3n(c(=O)[nH]n3)CC)CC1)c(cc(n2)C)C
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C18H24N8O2/c1-4-25-16(21-22-18(25)28)13-5-7-24(8-6-13)15(27)10-14-20-17-19-11(2)9-12(3)26(17)23-14/h9,13H,4-8,10H2,1-3H3,(H,22,28)
• InChIKey: PQPQCJMZIXOHRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)piperidin-4-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)acetyl]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): 1.7381268
• LogD (pH = 7.4): 1.7378067
• Log P: 1.7381313
• 摩尔折射率: 114.4793 cm^3
• 极化性: 38.21809 Å^3
• 极化表面积: 108.09 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: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.56
• 极化表面积: 114.07 Å^2
• 可自由旋转的化学键: 4