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

• ChemBase编号: 666216
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c12n(ncc1CN1C(CCn3nccc3)CCCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H26N6/c1-15-12-16(2)25-19(22-15)17(13-21-25)14-23-9-4-3-6-18(23)7-11-24-10-5-8-20-24/h5,8,10,12-13,18H,3-4,6-7,9,11,14H2,1-2H3
• InChIKey: HCHBZKDVILXZPJ-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)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 5,7-dimethyl-3-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7959617
• LogD (pH = 7.4): 0.9446972
• Log P: 2.1249747
• 摩尔折射率: 121.7275 cm^3
• 极化性: 37.761547 Å^3
• 极化表面积: 51.25 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.34
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5