2-methyl-5-[3-methyl-1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1,3-thiazole

• ChemBase编号: 492982
• 分子式: C12H15N5S
• 平均质量: 261.346
• 单一同位素质量: 261.10481651
• SMILES: c12c([nH]c(n1)c1sc(nc1)C)c(nn2C(C)C)C
• Canonical SMILES: Cc1ncc(s1)c1[nH]c2c(n1)n(nc2C)C(C)C
• InChI: InChI=1S/C12H15N5S/c1-6(2)17-12-10(7(3)16-17)14-11(15-12)9-5-13-8(4)18-9/h5-6H,1-4H3,(H,14,15)
• InChIKey: ZISAELGNTRYBDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-methyl-1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1,3-thiazole
• IUPAC传统名: 5-{1-isopropyl-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methyl-1,3-thiazole
• 别名: 1-isopropyl-3-methyl-5-(2-methyl-1,3-thiazol-5-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.194741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4004563
• LogD (pH = 7.4): 1.350235
• Log P: 1.4064639
• 摩尔折射率: 92.3677 cm^3
• 极化性: 27.817839 Å^3
• 极化表面积: 59.39 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: 2.95
• LOG S: -3.63
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2