1-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 598926
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1n2c(nc1)cccc2
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1CCc1cnc2n1cccc2
• InChI: InChI=1S/C18H19N7/c1-2-7-24-14(13-21-17(24)3-1)4-8-23-9-6-20-18(23)16-11-15-12-19-5-10-25(15)22-16/h1-3,6-7,9,11,13,19H,4-5,8,10,12H2
• InChIKey: WUUAPOUWNMQOFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-[1-(2-imidazo[1,2-a]pyridin-3-ylethyl)-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): -2.5810857
• LogD (pH = 7.4): 0.044014517
• Log P: 0.71449506
• 摩尔折射率: 117.9329 cm^3
• 极化性: 36.539703 Å^3
• 极化表面积: 64.97 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: 1
• Log P: -0.28
• LOG S: -1.69
• 极化表面积: 64.97 Å^2
• 可自由旋转的化学键: 4