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

• ChemBase编号: 589485
• 分子式: C15H15Cl2N7
• 平均质量: 364.2325
• 单一同位素质量: 363.07659888
• SMILES: n12c(N3CCN(Cc4c(Cl)cncc4Cl)CC3)ccnc1nnc2
• Canonical SMILES: Clc1cncc(c1CN1CCN(CC1)c1ccnc2n1cnn2)Cl
• InChI: InChI=1S/C15H15Cl2N7/c16-12-7-18-8-13(17)11(12)9-22-3-5-23(6-4-22)14-1-2-19-15-21-20-10-24(14)15/h1-2,7-8,10H,3-6,9H2
• InChIKey: GXKZIBFMTSQTKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• IUPAC传统名: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• 别名: 5-{4-[(3,5-dichloropyridin-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): 0.113213256
• LogD (pH = 7.4): 0.5947886
• Log P: 0.6061877
• 摩尔折射率: 96.8031 cm^3
• 极化性: 35.22393 Å^3
• 极化表面积: 62.45 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: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -1.8
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 3