1-ethyl-3,5-dimethyl-4-[3-methyl-1-(4-methylphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole

• ChemBase编号: 832209
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c12c([nH]c(n1)c1c(nn(c1C)CC)C)c(nn2c1ccc(cc1)C)C
• Canonical SMILES: CCn1nc(c(c1C)c1nc2c([nH]1)c(nn2c1ccc(cc1)C)C)C
• InChI: InChI=1S/C19H22N6/c1-6-24-14(5)16(12(3)22-24)18-20-17-13(4)23-25(19(17)21-18)15-9-7-11(2)8-10-15/h7-10H,6H2,1-5H3,(H,20,21)
• InChIKey: HXVDIMHYCVDURK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.580024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1335902
• LogD (pH = 7.4): 3.1171174
• Log P: 3.1414967
• 摩尔折射率: 121.6598 cm^3
• 极化性: 38.815693 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: 3.98
• LOG S: -5.04
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3