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

• ChemBase编号: 756235
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: n12c(N3CCN(Cc4c(n(nc4)CCC)C)CC3)ccnc1nnc2
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C17H24N8/c1-3-6-25-14(2)15(11-20-25)12-22-7-9-23(10-8-22)16-4-5-18-17-21-19-13-24(16)17/h4-5,11,13H,3,6-10,12H2,1-2H3
• InChIKey: TXWALGFTSRTELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• IUPAC传统名: 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• 别名: 5-{4-[(5-methyl-1-propyl-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): -1.6279576
• LogD (pH = 7.4): -0.110000975
• Log P: 0.12252253
• 摩尔折射率: 112.6761 cm^3
• 极化性: 36.288223 Å^3
• 极化表面积: 67.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.0
• 极化表面积: 67.38 Å^2
• 可自由旋转的化学键: 5