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

• ChemBase编号: 724537
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CC(c2n(c(=O)n(n2)C)CC)CCC1
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C18H24N8O2/c1-5-25-14(22-23(4)18(25)28)13-7-6-8-24(10-13)16(27)15-20-21-17-19-11(2)9-12(3)26(15)17/h9,13H,5-8,10H2,1-4H3
• InChIKey: LCRAJSHWLGFDFX-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-3-yl)-4-ethyl-1-methyl-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-3-yl)-4-ethyl-2-methyl-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-3-yl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.45002306
• LogD (pH = 7.4): -0.45002246
• Log P: -0.45002246
• 摩尔折射率: 106.3878 cm^3
• 极化性: 38.038784 Å^3
• 极化表面积: 99.3 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: 0
• Log P: -1.51
• LOG S: -2.02
• 极化表面积: 103.21 Å^2
• 可自由旋转的化学键: 3