2-{2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]ethyl}pyridine

• ChemBase编号: 720166
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c1(c2n(c3c(CCc4ncccc4)cccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: c1ccc(nc1)CCc1ccccc1n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C22H22N6/c1-2-7-21(17(5-1)8-9-18-6-3-4-10-24-18)27-13-12-25-22(27)20-15-19-16-23-11-14-28(19)26-20/h1-7,10,12-13,15,23H,8-9,11,14,16H2
• InChIKey: HNCCBELTAHSVQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]ethyl}pyridine
• IUPAC传统名: 2-{2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]ethyl}pyridine
• 别名: 2-(1-{2-[2-(2-pyridinyl)ethyl]phenyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4182476
• LogD (pH = 7.4): 2.5011392
• Log P: 3.0743222
• 摩尔折射率: 140.5534 cm^3
• 极化性: 42.998154 Å^3
• 极化表面积: 60.56 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: 1
• Log P: 2.3
• LOG S: -1.56
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5