1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 393929
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n12c(cc(nc1ccn2)CCC)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: CCCc1cc(N2CCC(CC2)CCn2cccn2)n2c(n1)ccn2
• InChI: InChI=1S/C19H26N6/c1-2-4-17-15-19(25-18(22-17)5-10-21-25)23-12-6-16(7-13-23)8-14-24-11-3-9-20-24/h3,5,9-11,15-16H,2,4,6-8,12-14H2,1H3
• InChIKey: LZGOCAFONPJYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 5-propyl-7-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}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): 3.1915574
• LogD (pH = 7.4): 3.1917381
• Log P: 3.1917403
• 摩尔折射率: 121.1953 cm^3
• 极化性: 37.450874 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.24
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 6