2-methyl-4-[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1,3-thiazole

• ChemBase编号: 323867
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: c1(c2n(C(c3nc(sc3)C)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1scc(n1)C(n1ccnc1c1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C15H18N6S/c1-10(14-9-22-11(2)18-14)20-5-4-17-15(20)13-7-12-8-16-3-6-21(12)19-13/h4-5,7,9-10,16H,3,6,8H2,1-2H3
• InChIKey: UDZMEDJOWRGQRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1,3-thiazole
• IUPAC传统名: 2-methyl-4-[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]-1,3-thiazole
• 别名: 2-{1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-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): -0.9891388
• LogD (pH = 7.4): 0.8123148
• Log P: 1.3803242
• 摩尔折射率: 106.9324 cm^3
• 极化性: 33.19785 Å^3
• 极化表面积: 60.56 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: -0.6
• LOG S: -1.28
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3