1,2-dimethyl-5-{1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-imidazole

• ChemBase编号: 508548
• 分子式: C10H12N6
• 平均质量: 216.24248
• 单一同位素质量: 216.11234441
• SMILES: c12nc(c3n(c(nc3)C)C)[nH]c1cnn2C
• Canonical SMILES: Cn1c(C)ncc1c1[nH]c2c(n1)n(nc2)C
• InChI: InChI=1S/C10H12N6/c1-6-11-5-8(15(6)2)9-13-7-4-12-16(3)10(7)14-9/h4-5H,1-3H3,(H,13,14)
• InChIKey: YEPLUODWSVAUFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.822814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7431565
• LogD (pH = 7.4): -0.16569385
• Log P: -0.12858094
• 摩尔折射率: 81.3453 cm^3
• 极化性: 23.153276 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.53
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 1