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

• ChemBase编号: 835911
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c12c(nc([nH]2)c2n[nH]c(c2)CC(C)C)n(nc1C(C)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nc2c([nH]1)c(nn2C)C(C)C)C
• InChI: InChI=1S/C15H22N6/c1-8(2)6-10-7-11(19-18-10)14-16-13-12(9(3)4)20-21(5)15(13)17-14/h7-9H,6H2,1-5H3,(H,16,17)(H,18,19)
• InChIKey: UEQOAJOMFVRNFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.89422
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2376285
• LogD (pH = 7.4): 3.137711
• Log P: 3.2417452
• 摩尔折射率: 105.1072 cm^3
• 极化性: 32.368275 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 3.9
• LOG S: -4.62
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 4