1,3-dimethyl-5-{3-methyl-1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrazole

• ChemBase编号: 653716
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: c12c([nH]c(n1)c1n(nc(c1)C)C)c(nn2CCC)C
• Canonical SMILES: CCCn1nc(c2c1nc([nH]2)c1cc(nn1C)C)C
• InChI: InChI=1S/C13H18N6/c1-5-6-19-13-11(9(3)17-19)14-12(15-13)10-7-8(2)16-18(10)4/h7H,5-6H2,1-4H3,(H,14,15)
• InChIKey: VIKPBFVHLVJQJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.639287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.203516
• LogD (pH = 7.4): 1.1916796
• Log P: 1.213079
• 摩尔折射率: 106.4121 cm^3
• 极化性: 28.589842 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.31
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3