1-methyl-4-{3-methyl-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}piperidine

• ChemBase编号: 790488
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)c1nc2n(c(c1)C(C)C)ncn2
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1cc(C(C)C)n2c(n1)ncn2)C
• InChI: InChI=1S/C17H24N8/c1-11(2)15-9-14(21-17-18-10-19-25(15)17)16-20-12(3)22-24(16)13-5-7-23(4)8-6-13/h9-11,13H,5-8H2,1-4H3
• InChIKey: ZIAZFNIWNLIHOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{3-methyl-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}piperidine
• IUPAC传统名: 4-(5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-3-methyl-1,2,4-triazol-1-yl)-1-methylpiperidine
• 别名: 7-isopropyl-5-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl][1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2075638
• LogD (pH = 7.4): 0.4710675
• Log P: 2.0219936
• 摩尔折射率: 130.6328 cm^3
• 极化性: 36.70803 Å^3
• 极化表面积: 77.03 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: 1.28
• LOG S: -1.77
• 极化表面积: 77.03 Å^2
• 可自由旋转的化学键: 3