4-(4-{3-tert-butyl-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)-1,2,3-thiadiazole

• ChemBase编号: 435488
• 分子式: C17H18N6S
• 平均质量: 338.43002
• 单一同位素质量: 338.13136561
• SMILES: c12c(nc([nH]2)c2ccc(c3nnsc3)cc2)n(nc1C(C)(C)C)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1ccc(cc1)c1csnn1)C(C)(C)C
• InChI: InChI=1S/C17H18N6S/c1-17(2,3)14-13-16(23(4)21-14)19-15(18-13)11-7-5-10(6-8-11)12-9-24-22-20-12/h5-9H,1-4H3,(H,18,19)
• InChIKey: JDMADPHHMPMVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{3-tert-butyl-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)-1,2,3-thiadiazole
• IUPAC传统名: 4-(4-{3-tert-butyl-1-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)-1,2,3-thiadiazole
• 别名: 3-tert-butyl-1-methyl-5-[4-(1,2,3-thiadiazol-4-yl)phenyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.069745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.246864
• LogD (pH = 7.4): 4.267433
• Log P: 4.275867
• 摩尔折射率: 116.5317 cm^3
• 极化性: 37.985443 Å^3
• 极化表面积: 72.28 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: 4.12
• LOG S: -5.19
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3