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

• ChemBase编号: 340504
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: c12c([nH]c(n1)c1c(nn(c1C)C)C)c(nn2c1ccccc1)C
• Canonical SMILES: Cc1nn(c(c1c1nc2c([nH]1)c(nn2c1ccccc1)C)C)C
• InChI: InChI=1S/C17H18N6/c1-10-14(12(3)22(4)20-10)16-18-15-11(2)21-23(17(15)19-16)13-8-6-5-7-9-13/h5-9H,1-4H3,(H,18,19)
• InChIKey: CSABCIZIOXBLGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.580829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.263302
• LogD (pH = 7.4): 2.2469308
• Log P: 2.2712674
• 摩尔折射率: 111.87 cm^3
• 极化性: 35.206055 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.96
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6