1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 572432
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: c12n(ncc1CN1CCN(CCn3ncnc3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C17H24N8/c1-14-9-15(2)25-17(21-14)16(10-19-25)11-23-5-3-22(4-6-23)7-8-24-13-18-12-20-24/h9-10,12-13H,3-8,11H2,1-2H3
• InChIKey: YXNWXYHAVJHWAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 5,7-dimethyl-3-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)pyrazolo[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): -1.7650114
• LogD (pH = 7.4): -0.09271906
• Log P: 0.31548175
• 摩尔折射率: 120.2741 cm^3
• 极化性: 36.57184 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: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.22
• 极化表面积: 67.38 Å^2
• 可自由旋转的化学键: 5