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

• ChemBase编号: 838204
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c12nc([nH]c2cnn1C(C1CC1)C)c1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1c1[nH]c3c(n1)n(nc3)C(C1CC1)C)cccc2
• InChI: InChI=1S/C20H20N4O/c1-12(13-7-8-13)24-20-16(11-21-24)22-19(23-20)18-15-6-4-3-5-14(15)9-10-17(18)25-2/h3-6,9-13H,7-8H2,1-2H3,(H,22,23)
• InChIKey: CWVIWKDFLBEDQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.871824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7395775
• LogD (pH = 7.4): 3.7393262
• Log P: 3.752105
• 摩尔折射率: 118.4498 cm^3
• 极化性: 39.54138 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.51
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6