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

• ChemBase编号: 651215
• 分子式: C17H14N4
• 平均质量: 274.31986
• 单一同位素质量: 274.12184647
• SMILES: c12nc([nH]c1cnn2C)c1c2c3c(cc1)CCc3ccc2
• Canonical SMILES: Cn1ncc2c1nc([nH]2)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C17H14N4/c1-21-17-14(9-18-21)19-16(20-17)13-8-7-11-6-5-10-3-2-4-12(13)15(10)11/h2-4,7-9H,5-6H2,1H3,(H,19,20)
• InChIKey: LHMSMCRJOXQQKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.257951
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2483292
• LogD (pH = 7.4): 3.2701395
• Log P: 3.2757409
• 摩尔折射率: 103.906 cm^3
• 极化性: 33.204987 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: 4.15
• LOG S: -5.85
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 1