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

• ChemBase编号: 793363
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2n(c3ccc(OCC4OCCC4)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: C1COC(C1)COc1ccc(cc1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H23N5O2/c1-2-18(26-11-1)14-27-17-5-3-15(4-6-17)24-9-8-22-20(24)19-12-16-13-21-7-10-25(16)23-19/h3-6,8-9,12,18,21H,1-2,7,10-11,13-14H2
• InChIKey: WLIJUZFKQCDZRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(oxolan-2-ylmethoxy)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[4-(oxolan-2-ylmethoxy)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[4-(tetrahydro-2-furanylmethoxy)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18982182
• LogD (pH = 7.4): 1.5757111
• Log P: 2.1426337
• 摩尔折射率: 133.5138 cm^3
• 极化性: 40.583004 Å^3
• 极化表面积: 66.13 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.76
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 5