3,5-dimethyl-1-(propan-2-yl)-4-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole

• ChemBase编号: 533545
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c12nc(c3c(n(nc3C)C(C)C)C)[nH]c1cnn2Cc1sccc1
• Canonical SMILES: CC(n1nc(c(c1C)c1nc2c([nH]1)cnn2Cc1cccs1)C)C
• InChI: InChI=1S/C17H20N6S/c1-10(2)23-12(4)15(11(3)21-23)16-19-14-8-18-22(17(14)20-16)9-13-6-5-7-24-13/h5-8,10H,9H2,1-4H3,(H,19,20)
• InChIKey: MYIJAQWYFQWYCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(propan-2-yl)-4-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole
• IUPAC传统名: 1-isopropyl-3,5-dimethyl-4-[1-(thiophen-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]pyrazole
• 别名: 5-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.7999325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8809912
• LogD (pH = 7.4): 2.877686
• Log P: 2.892676
• 摩尔折射率: 128.4901 cm^3
• 极化性: 36.841732 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.63
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4