2-{[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)-1H-pyrazol-1-yl]methyl}pyridine

• ChemBase编号: 462321
• 分子式: C21H16N6
• 平均质量: 352.39194
• 单一同位素质量: 352.14364454
• SMILES: c1(c2n(nc1)cccn2)c1cc(c2nn(cc2)Cc2ncccc2)ccc1
• Canonical SMILES: c1ccc(nc1)Cn1ccc(n1)c1cccc(c1)c1cnn2c1nccc2
• InChI: InChI=1S/C21H16N6/c1-2-9-22-18(7-1)15-26-12-8-20(25-26)17-6-3-5-16(13-17)19-14-24-27-11-4-10-23-21(19)27/h1-14H,15H2
• InChIKey: YEIBLTYGYWLEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)-1H-pyrazol-1-yl]methyl}pyridine
• IUPAC传统名: 2-{[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)pyrazol-1-yl]methyl}pyridine
• 别名: 3-{3-[1-(2-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}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): 3.2916353
• LogD (pH = 7.4): 3.3486252
• Log P: 3.3494062
• 摩尔折射率: 124.5109 cm^3
• 极化性: 41.626987 Å^3
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.32
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 4