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

• ChemBase编号: 704489
• 分子式: C16H17N5S
• 平均质量: 311.40468
• 单一同位素质量: 311.12046657
• SMILES: c1(c2n(c3ccc(SC)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CSc1ccc(cc1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H17N5S/c1-22-14-4-2-12(3-5-14)20-8-7-18-16(20)15-10-13-11-17-6-9-21(13)19-15/h2-5,7-8,10,17H,6,9,11H2,1H3
• InChIKey: CDVQXSNHJQIYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(methylsulfanyl)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[4-(methylsulfanyl)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[4-(methylthio)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): 0.17747626
• LogD (pH = 7.4): 1.9430104
• Log P: 2.509933
• 摩尔折射率: 121.5548 cm^3
• 极化性: 35.63923 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.0
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 3