1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase编号: 515785
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n12c(ncn2)nc(cc1N1CCN(C(=O)c2n(nc(c2)CCC)C)CC1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)c1cc(C)nc2n1ncn2)C
• InChI: InChI=1S/C18H24N8O/c1-4-5-14-11-15(23(3)22-14)17(27)25-8-6-24(7-9-25)16-10-13(2)21-18-19-12-20-26(16)18/h10-12H,4-9H2,1-3H3
• InChIKey: VLNICKJASZKFEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 5-methyl-7-{4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}[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): 1.0936806
• LogD (pH = 7.4): 1.0937805
• Log P: 1.0937818
• 摩尔折射率: 125.4704 cm^3
• 极化性: 37.555313 Å^3
• 极化表面积: 84.45 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: 5
• 质子供体: 0
• Log P: -1.03
• LOG S: -2.32
• 极化表面积: 84.45 Å^2
• 可自由旋转的化学键: 4