2-[2-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazol-1-yl)ethyl]pyridine

• ChemBase编号: 399299
• 分子式: C22H18N6
• 平均质量: 366.41852
• 单一同位素质量: 366.15929461
• SMILES: c1(c2n(nc1)cccn2)c1c(ncn1CCc1ncccc1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)CCn1cnc(c1c1cnn2c1nccc2)c1ccccc1
• InChI: InChI=1S/C22H18N6/c1-2-7-17(8-3-1)20-21(19-15-26-28-13-6-12-24-22(19)28)27(16-25-20)14-10-18-9-4-5-11-23-18/h1-9,11-13,15-16H,10,14H2
• InChIKey: GIFVOGZKYWWJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazol-1-yl)ethyl]pyridine
• IUPAC传统名: 2-[2-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}imidazol-1-yl)ethyl]pyridine
• 别名: 3-[4-phenyl-1-(2-pyridin-2-ylethyl)-1H-imidazol-5-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): 2.860689
• LogD (pH = 7.4): 3.178452
• Log P: 3.1837661
• 摩尔折射率: 118.0359 cm^3
• 极化性: 43.404514 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: 3.02
• LOG S: -3.15
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 5