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

• ChemBase编号: 728166
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c12c([nH]c(n1)c1n(ccn1)CCOC)c(nn2C(C)C)C
• Canonical SMILES: COCCn1ccnc1c1[nH]c2c(n1)n(nc2C)C(C)C
• InChI: InChI=1S/C14H20N6O/c1-9(2)20-13-11(10(3)18-20)16-12(17-13)14-15-5-6-19(14)7-8-21-4/h5-6,9H,7-8H2,1-4H3,(H,16,17)
• InChIKey: GGQBUFDTKSBDMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8492055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0004488
• LogD (pH = 7.4): 0.94918907
• Log P: 1.0636758
• 摩尔折射率: 111.7949 cm^3
• 极化性: 30.55282 Å^3
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.59
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 5