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

• ChemBase编号: 722678
• 分子式: C13H17N5S
• 平均质量: 275.37258
• 单一同位素质量: 275.12046657
• SMILES: c1(c2n(ccn2)C2CCSC2)nn2c(c1)CNCC2
• Canonical SMILES: C1SCC(C1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H17N5S/c1-6-19-9-10(1)17-4-3-15-13(17)12-7-11-8-14-2-5-18(11)16-12/h3-4,7,10,14H,1-2,5-6,8-9H2
• InChIKey: OYRHLVIOQDGJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(thiolan-3-yl)-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(thiolan-3-yl)imidazole
• 别名: 2-[1-(tetrahydro-3-thienyl)-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): -1.5152217
• LogD (pH = 7.4): 0.29238996
• Log P: 0.8605505
• 摩尔折射率: 98.4407 cm^3
• 极化性: 30.083439 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.93
• LOG S: -0.72
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2