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

• ChemBase编号: 792947
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c2n(c3c(c4oc(cc4)C)cccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1ccc(o1)c1ccccc1n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H19N5O/c1-14-6-7-19(26-14)16-4-2-3-5-18(16)24-10-9-22-20(24)17-12-15-13-21-8-11-25(15)23-17/h2-7,9-10,12,21H,8,11,13H2,1H3
• InChIKey: HKFNTBXHKUSTHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methylfuran-2-yl)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[2-(5-methylfuran-2-yl)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[2-(5-methyl-2-furyl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4568431
• LogD (pH = 7.4): 2.2218385
• Log P: 2.7887492
• 摩尔折射率: 131.4727 cm^3
• 极化性: 40.366592 Å^3
• 极化表面积: 60.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.14
• 极化表面积: 60.81 Å^2
• 可自由旋转的化学键: 3