3-cyclopropyl-5-(2-methoxynaphthalen-1-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 633088
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c12c(nc([nH]2)c2c3c(ccc2OC)cccc3)n(nc1C1CC1)C
• Canonical SMILES: COc1ccc2c(c1c1[nH]c3c(n1)n(nc3C1CC1)C)cccc2
• InChI: InChI=1S/C19H18N4O/c1-23-19-17(16(22-23)12-7-8-12)20-18(21-19)15-13-6-4-3-5-11(13)9-10-14(15)24-2/h3-6,9-10,12H,7-8H2,1-2H3,(H,20,21)
• InChIKey: IXRJQFNEYRQYNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(2-methoxynaphthalen-1-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 3-cyclopropyl-5-(2-methoxynaphthalen-1-yl)-1-methyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 3-cyclopropyl-5-(2-methoxy-1-naphthyl)-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.703079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4521194
• LogD (pH = 7.4): 3.4474905
• Log P: 3.466119
• 摩尔折射率: 114.0797 cm^3
• 极化性: 37.61104 Å^3
• 极化表面积: 55.73 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: 3.85
• LOG S: -5.92
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3