1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine

• ChemBase编号: 518234
• 分子式: C16H21ClN8
• 平均质量: 360.84454
• 单一同位素质量: 360.15777039
• SMILES: n12c(N3CCN(Cc4c(n(nc4CC)C)Cl)CC3)ccnc1nnc2
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)c1ccnc2n1cnn2)Cl)C
• InChI: InChI=1S/C16H21ClN8/c1-3-13-12(15(17)22(2)21-13)10-23-6-8-24(9-7-23)14-4-5-18-16-20-19-11-25(14)16/h4-5,11H,3,6-10H2,1-2H3
• InChIKey: JJQDGHRGXSKMAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• 别名: 5-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}[1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9374414
• LogD (pH = 7.4): 0.13065554
• Log P: 0.19459221
• 摩尔折射率: 112.2781 cm^3
• 极化性: 36.39105 Å^3
• 极化表面积: 67.38 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: 0.74
• LOG S: -1.46
• 极化表面积: 67.38 Å^2
• 可自由旋转的化学键: 4