5-(1,2-dihydroacenaphthylen-5-yl)-1,3-dimethyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 445462
• 分子式: C18H16N4
• 平均质量: 288.34644
• 单一同位素质量: 288.13749653
• SMILES: c12c([nH]c(n1)c1c3c4c(cc1)CCc4ccc3)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1[nH]c(n2)c1ccc2c3c1cccc3CC2)C
• InChI: InChI=1S/C18H16N4/c1-10-16-18(22(2)21-10)20-17(19-16)14-9-8-12-7-6-11-4-3-5-13(14)15(11)12/h3-5,8-9H,6-7H2,1-2H3,(H,19,20)
• InChIKey: RHAXZFSLBMZPQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.137645
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.378141
• LogD (pH = 7.4): 3.3998318
• Log P: 3.407111
• 摩尔折射率: 108.4975 cm^3
• 极化性: 34.967617 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.18
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3